CAS RN: 1557149-65-1
Cyanine5.5 azide
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS1557149-65-1
- Purity/Analytical Methods: >99.0%
1557149-65-1 / N-(3-azidopropyl)-6-[3,3-dimethyl-2-[2-[3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indol-1-yl]hexanamide chloride
Basic Information
CAS
1557149-65-1
Multi CAS
No
Molecular Formula
C40H51ClN6O
Molecular Weight
667.300000
Exact Mass
666.381288
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC(=CC=C4C(C5=CC=CC=C5N4CCCCCC(=O)NCCCN=[N+]=[N-])(C)C)CCC3)C)C.[Cl-]
InChI
InChI=1S/C40H50N6O.ClH/c1-39(2)32-17-8-10-19-34(32)45(5)36(39)24-22-30-15-13-16-31(29-30)23-25-37-40(3,4)33-18-9-11-20-35(33)46(37)28-12-6-7-21-38(47)42-26-14-27-43-44-41;/h8-11,17-20,22-25,29H,6-7,12-16,21,26-28H2,1-5H3;1H
InChIKey
RUWCHESRINLNNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
194.48
TPSA
84.11
LogP / Solubility
WLOGP
6.35
MLOGP
5.64
XLogP3
6.35
Consensus LogP
6.11
Log S (ESOL)
-7.3
Class (ESOL)
Insoluble
Log S (Ali)
-9.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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