2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

C38H31BrN2 — CID 172871598

IUPAC2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCc1ccc(/C=C/c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C38H31N2.BrH/c1-28-14-16-29(17-15-28)20-23-38-39(26-30-18-21-32-8-2-4-10-34(32)24-30)36-12-6-7-13-37(36)40(38)27-31-19-22-33-9-3-5-11-35(33)25-31;/h2-25H,26-27H2,1H3;1H/q+1;/p-1/b23-20+;
InChIKeyPGSHLMBZAZDYBJ-NMSJBYGBSA-M
MW595.58 g/mol
LogP5.81
Rot. Bonds6

About 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 172871598) has the molecular formula C38H31BrN2 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID172871598
Molecular FormulaC38H31BrN2
Molecular Weight595.58 g/mol
Exact Mass594.17
IUPAC Name2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCc1ccc(/C=C/c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C38H31N2.BrH/c1-28-14-16-29(17-15-28)20-23-38-39(26-30-18-21-32-8-2-4-10-34(32)24-30)36-12-6-7-13-37(36)40(38)27-31-19-22-33-9-3-5-11-35(33)25-31;/h2-25H,26-27H2,1H3;1H/q+1;/p-1/b23-20+;
InChIKeyPGSHLMBZAZDYBJ-NMSJBYGBSA-M
XLogP5.81
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.81
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 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 172871598) is 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is Cc1ccc(/C=C/c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is PGSHLMBZAZDYBJ-NMSJBYGBSA-M. The full InChI is InChI=1S/C38H31N2.BrH/c1-28-14-16-29(17-15-28)20-23-38-39(26-30-18-21-32-8-2-4-10-34(32)24-30)36-12-6-7-13-37(36)40(38)27-31-19-22-33-9-3-5-11-35(33)25-31;/h2-25H,26-27H2,1H3;1H/q+1;/p-1/b23-20+;.
What are the key properties of 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 595.58 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 172871598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).