CAS RN: 1034871-56-1
Cy3 DiAcid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260510 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1034871-56-1
- Purity/Analytical Methods: >99.0%
1034871-56-1 / 6-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
1-(5-Carboxypentyl)-2-(3-(1-(5-carboxypentyl)-3,3-dimethylindolin-2-ylidene)prop-1-en-1-yl)-3,3-dimethyl-3H-indol-1-ium bromide | SCHEMBL31152680
Basic Information
CAS
1034871-56-1
Multi CAS
Yes
Molecular Formula
C35H45BrN2O4
Molecular Weight
637.600000
Exact Mass
636.256270
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCCC(=O)O)(C)C)CCCCCC(=O)O)C.[Br-]
InChI
InChI=1S/C35H44N2O4.BrH/c1-34(2)26-16-9-11-18-28(26)36(24-13-5-7-22-32(38)39)30(34)20-15-21-31-35(3,4)27-17-10-12-19-29(27)37(31)25-14-6-8-23-33(40)41;/h9-12,15-21H,5-8,13-14,22-25H2,1-4H3,(H-,38,39,40,41);1H
InChIKey
OUPJDZWXPNDZAE-UHFFFAOYSA-N
Synonyms
1-(5-Carboxypentyl)-2-(3-(1-(5-carboxypentyl)-3,3-dimethylindolin-2-ylidene)prop-1-en-1-yl)-3,3-dimethyl-3H-indol-1-ium bromide
SCHEMBL31152680
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
165.51
TPSA
80.85
LogP / Solubility
WLOGP
4.59
MLOGP
4.1
XLogP3
4.59
Consensus LogP
4.43
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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