CAS RN: 2236573-39-8
Sulfo Cy7 Amine
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.20251021 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2236573-39-8
- Purity/Analytical Methods: >99.0%
2236573-39-8 / 1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[2-[3-[2-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
Basic Information
CAS
2236573-39-8
Multi CAS
No
Molecular Formula
C43H58N4O7S2
Molecular Weight
807.100000
Exact Mass
806.374693
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=CC(=CC=C4C(C5=C(N4CCCCCC(=O)NCCCCCC[NH3+])C=CC(=C5)S(=O)(=O)[O-])(C)C)CCC3)C)C
InChI
InChI=1S/C43H58N4O7S2/c1-42(2)35-29-33(55(49,50)51)19-21-37(35)46(5)39(42)23-17-31-14-13-15-32(28-31)18-24-40-43(3,4)36-30-34(56(52,53)54)20-22-38(36)47(40)27-12-8-9-16-41(48)45-26-11-7-6-10-25-44/h17-24,28-30H,6-16,25-27,44H2,1-5H3,(H2-,45,48,49,50,51,52,53,54)
InChIKey
KMPXHFWUNXBKET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
17
H-bond acceptors
8
H-bond donors
2
Molar refractivity
218
TPSA
177.39
LogP / Solubility
WLOGP
6.25
MLOGP
5.58
XLogP3
2.9
Consensus LogP
4.91
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-10.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.14
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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