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CAS 18462-64-1 5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL-2-(3-(5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL BENZIMIDAZOLINYLIDENE-1-PROPENYL) BENZIMIDAZOLIUM HYDROXIDE, INNER SALT,SODIUM SALT molecular structure lightbox
CAS RN: 18462-64-1

5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL-2-(3-(5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL BENZIMIDAZOLINYLIDENE-1-PROPENYL) BENZIMIDAZOLIUM HYDROXIDE, INNER SALT,SODIUM SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18462-64-1
  • Purity/Analytical Methods: >99.0%
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18462-64-1 / sodium 4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(4-sulfonatobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate

Standard CAS: 18462-64-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18462-64-1
Multi CAS
No
Molecular Formula
C29H33Cl4N4NaO6S2
Molecular Weight
762.500000
Exact Mass
762.046382
SMILES
CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C/3\N(C4=CC(=C(C=C4N3CCCCS(=O)(=O)[O-])Cl)Cl)CC)CCCCS(=O)(=O)[O-])Cl)Cl.[Na+]
InChI
InChI=1S/C29H34Cl4N4O6S2.Na/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43;/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,38,39,40,41,42,43);/q;+1/p-1
InChIKey
TXMPYASSIDQAKQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
14
H-bond acceptors
9
Molar refractivity
179.37
TPSA
129.69

LogP / Solubility

WLOGP
3.42
MLOGP
3.08
XLogP3
3.42
Consensus LogP
3.31
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
-4.94

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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