3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium

C34H32Cl2N4+2 — CID 11307597

IUPAC3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium
SMILESCc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c[n+]2C/C=C\C[n+]1cn(Cc2ccc(Cl)cc2)c2cc(C)ccc21
InChIInChI=1S/C34H32Cl2N4/c1-25-5-15-31-33(19-25)39(21-27-7-11-29(35)12-8-27)23-37(31)17-3-4-18-38-24-40(22-28-9-13-30(36)14-10-28)34-20-26(2)6-16-32(34)38/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3/q+2/b4-3-
InChIKeyZBABFRZVGCGVFC-ARJAWSKDSA-N
MW567.56 g/mol
LogP7.45
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium

3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium (PubChem CID 11307597) has the molecular formula C34H32Cl2N4+2 and a molecular weight of 567.56 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium
PubChem CID11307597
Molecular FormulaC34H32Cl2N4+2
Molecular Weight567.56 g/mol
Exact Mass566.20
IUPAC Name3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium
SMILESCc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c[n+]2C/C=C\C[n+]1cn(Cc2ccc(Cl)cc2)c2cc(C)ccc21
InChIInChI=1S/C34H32Cl2N4/c1-25-5-15-31-33(19-25)39(21-27-7-11-29(35)12-8-27)23-37(31)17-3-4-18-38-24-40(22-28-9-13-30(36)14-10-28)34-20-26(2)6-16-32(34)38/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3/q+2/b4-3-
InChIKeyZBABFRZVGCGVFC-ARJAWSKDSA-N
XLogP7.45
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-1-ium chloride
CID 146109991
4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium
CID 102529050
3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
CID 11222632
5-chloro-3-[(6-chloro-3-ethylbenzimidazol-3-ium-1-yl)methyl]-1-ethylbenzimidazol-1-ium
CID 1102443
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203
1-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-2-one
CID 71397209
2-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyridin-4-one
CID 122663097
5-chloro-1-[(4-chlorophenyl)methyl]-3-methylindole;ethane
CID 142538861
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
[2-fluoro-5-[(6-methylindol-1-yl)methyl]phenyl]methanamine
CID 107878759
9-[[4-[(3,6-dimethylcarbazol-9-yl)methyl]phenyl]methyl]-3,6-dimethylcarbazole
CID 58883537
1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
CID 45051086

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium (CID 11307597) is 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium is Cc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c[n+]2C/C=C\C[n+]1cn(Cc2ccc(Cl)cc2)c2cc(C)ccc21.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium?
The InChIKey is ZBABFRZVGCGVFC-ARJAWSKDSA-N. The full InChI is InChI=1S/C34H32Cl2N4/c1-25-5-15-31-33(19-25)39(21-27-7-11-29(35)12-8-27)23-37(31)17-3-4-18-38-24-40(22-28-9-13-30(36)14-10-28)34-20-26(2)6-16-32(34)38/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3/q+2/b4-3-.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium?
3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium has a molecular weight of 567.56 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium is sourced from PubChem (CID 11307597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).