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CAS 1296211-78-3 4,4′-[1,2-Ethenediylbis(4,1-phenyleneiminocarbonyl)]bis(N-butyl-N,N-dimethylbenzenemethanaminium) Dichloride molecular structure lightbox
CAS RN: 1296211-78-3

4,4′-[1,2-Ethenediylbis(4,1-phenyleneiminocarbonyl)]bis(N-butyl-N,N-dimethylbenzenemethanaminium) Dichloride

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250609 250mg / 1g Out of stock 8-10 business days Inquiry
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Batchno.20260625 250mg Out of stock Inquiry
  • Product code: ICTE1127
  • Purity/Analytical Methods: >94.0%(T)
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1296211-78-3 / butyl-[[4-[[4-[(E)-2-[4-[[4-[[butyl(dimethyl)azaniumyl]methyl]benzoyl]amino]phenyl]ethenyl]phenyl]carbamoyl]phenyl]methyl]-dimethylazanium dichloride

Standard CAS: 1296211-78-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1296211-78-3
Multi CAS
No
Molecular Formula
C42H54Cl2N4O2
Molecular Weight
717.800000
Exact Mass
716.362382
SMILES
CCCC[N+](C)(C)CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C[N+](C)(C)CCCC.[Cl-].[Cl-]
InChI
InChI=1S/C42H52N4O2.2ClH/c1-7-9-29-45(3,4)31-35-13-21-37(22-14-35)41(47)43-39-25-17-33(18-26-39)11-12-34-19-27-40(28-20-34)44-42(48)38-23-15-36(16-24-38)32-46(5,6)30-10-8-2;;/h11-28H,7-10,29-32H2,1-6H3;2*1H/b12-11+;;
InChIKey
BIMYMMDLQUWTSZ-YHPRVSEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
16
H-bond acceptors
2
H-bond donors
2
Molar refractivity
201.78
TPSA
58.2

LogP / Solubility

WLOGP
3.12
MLOGP
2.81
XLogP3
3.12
Consensus LogP
3.02
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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