1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide

C24H23BrCl2N2 — CID 45047139

IUPAC1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide
SMILESCCCc1n(Cc2ccc(Cl)cc2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C24H23Cl2N2.BrH/c1-2-5-24-27(16-18-8-12-20(25)13-9-18)22-6-3-4-7-23(22)28(24)17-19-10-14-21(26)15-11-19;/h3-4,6-15H,2,5,16-17H2,1H3;1H/q+1;/p-1
InChIKeyBOXOTMFFALCQGT-UHFFFAOYSA-M
MW490.27 g/mol
LogP3.29
Rot. Bonds6

About 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide

1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide (PubChem CID 45047139) has the molecular formula C24H23BrCl2N2 and a molecular weight of 490.27 g/mol. Its IUPAC name is 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide
PubChem CID45047139
Molecular FormulaC24H23BrCl2N2
Molecular Weight490.27 g/mol
Exact Mass488.04
IUPAC Name1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide
SMILESCCCc1n(Cc2ccc(Cl)cc2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C24H23Cl2N2.BrH/c1-2-5-24-27(16-18-8-12-20(25)13-9-18)22-6-3-4-7-23(22)28(24)17-19-10-14-21(26)15-11-19;/h3-4,6-15H,2,5,16-17H2,1H3;1H/q+1;/p-1
InChIKeyBOXOTMFFALCQGT-UHFFFAOYSA-M
XLogP3.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide?
The IUPAC name of 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide (CID 45047139) is 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide?
The canonical SMILES for 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide is CCCc1n(Cc2ccc(Cl)cc2)c2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide?
The InChIKey is BOXOTMFFALCQGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23Cl2N2.BrH/c1-2-5-24-27(16-18-8-12-20(25)13-9-18)22-6-3-4-7-23(22)28(24)17-19-10-14-21(26)15-11-19;/h3-4,6-15H,2,5,16-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide?
1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide has a molecular weight of 490.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-chlorophenyl)methyl]-2-propylbenzimidazol-3-ium bromide is sourced from PubChem (CID 45047139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).