CAS RN: 1223357-57-0
Cy5-alkyne
Product Availability
Choose a grade to view its available package options.
9 package records8 with current stock2 grade groups
- Product code: SSC-025287
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: 0.1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1223357-57-0 / 6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-prop-2-ynylhexanamide chloride
Basic Information
CAS
1223357-57-0
Multi CAS
No
Molecular Formula
C35H42ClN3O
Molecular Weight
556.200000
Exact Mass
555.301641
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3CCCCCC(=O)NCC#C)(C)C)C)C.[Cl-]
InChI
InChI=1S/C35H41N3O.ClH/c1-7-25-36-33(39)24-12-9-17-26-38-30-21-16-14-19-28(30)35(4,5)32(38)23-11-8-10-22-31-34(2,3)27-18-13-15-20-29(27)37(31)6;/h1,8,10-11,13-16,18-23H,9,12,17,24-26H2,2-6H3;1H
InChIKey
VOWXUNAERRNFLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
163.81
TPSA
35.35
LogP / Solubility
WLOGP
3.8
MLOGP
3.39
XLogP3
3.8
Consensus LogP
3.66
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
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)
-3.41
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
4.5
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