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CAS 1032678-42-4 Cyanine5 NHS ester molecular structure lightbox
CAS RN: 1032678-42-4

Cyanine5 NHS ester

Product Availability

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9 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260114 100mg In stock Inquiry
Batchno.20250913 1mg In stock Inquiry
Batchno.20260212 25mg In stock Inquiry
Batchno.20250206 50mg In stock Inquiry
Batchno.20260210 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251025 100mg Out of stock 8-10 business days Inquiry
Batchno.20250515 1mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20260510 25mg In stock Shanghai Inquiry
Batchno.20250804 5mg In stock Shanghai, Guangdong, Chongqing, Hebei Inquiry
  • Product code: SSC-004708
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1032678-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

1032678-42-4 / (2,5-dioxopyrrolidin-1-yl) 8-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]octanoate chloride

Cyanine5 NHS ester (chloride) | Cyanine5 NHS ester | (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate;chloride

Standard CAS: 1032678-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1032678-42-4
Multi CAS
Yes
Molecular Formula
C38H46ClN3O4
Molecular Weight
644.200000
Exact Mass
643.317685
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCCCCCCC(=O)ON5C(=O)CCC5=O)(C)C)C)C.[Cl-]
InChI
InChI=1S/C38H46N3O4.ClH/c1-37(2)28-18-13-15-20-30(28)39(5)32(37)22-10-9-11-23-33-38(3,4)29-19-14-16-21-31(29)40(33)27-17-8-6-7-12-24-36(44)45-41-34(42)25-26-35(41)43;/h9-11,13-16,18-23H,6-8,12,17,24-27H2,1-5H3;1H/q+1;/p-1
InChIKey
DOOTYHJFDNJMLS-UHFFFAOYSA-M
Synonyms
Cyanine5 NHS ester (chloride) Cyanine5 NHS ester (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate;chloride SCHEMBL29397272 2-((1E,3E)-5-((E)-1-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)penta-1,3-dien-1-yl)-1,3,3-trimethyl-3H-indol-1-ium chloride

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
178.38
TPSA
69.93

LogP / Solubility

WLOGP
4.44
MLOGP
3.96
XLogP3
4.44
Consensus LogP
4.28
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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