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CAS 19764-96-6 1,1′,3,3,3′,3′-HEXAMETHYLINDOTRICARBOCYANINE IODIDE molecular structure lightbox
CAS RN: 19764-96-6

1,1′,3,3,3′,3′-HEXAMETHYLINDOTRICARBOCYANINE IODIDE

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7 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 100mg Out of stock Inquiry
Batchno.20251002 10mg Out of stock Inquiry
Batchno.20251201 25mg Out of stock Inquiry
Batchno.20250620 50mg Out of stock Inquiry
Batchno.20260530 5mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250111 100mg In stock Shanghai, Shandong Inquiry
Batchno.20251212 500mg In stock Shanghai Inquiry
  • Product code: starshine_CAS19764-96-6
  • Purity/Analytical Methods: >99.0%
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19764-96-6 / 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide

Standard CAS: 19764-96-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
19764-96-6
Multi CAS
No
Molecular Formula
C29H33IN2
Molecular Weight
536.500000
Exact Mass
536.168850
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C.[I-]
InChI
InChI=1S/C29H33N2.HI/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;/h7-21H,1-6H3;1H/q+1;/p-1
InChIKey
JKXWXYURKUEZHV-UHFFFAOYSA-M

Physical Properties

Physical Description
Green to gold-brown powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
133.69
TPSA
6.25

LogP / Solubility

WLOGP
3.68
MLOGP
3.28
XLogP3
3.68
Consensus LogP
3.55
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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