2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

C35H26Br2N2 — CID 176516585

IUPAC2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESBrc1ccc(-c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C35H26BrN2.BrH/c36-32-19-17-29(18-20-32)35-37(23-25-13-15-27-7-1-3-9-30(27)21-25)33-11-5-6-12-34(33)38(35)24-26-14-16-28-8-2-4-10-31(28)22-26;/h1-22H,23-24H2;1H/q+1;/p-1
InChIKeyVTFRWLCFVBCVGS-UHFFFAOYSA-M
MW634.42 g/mol
LogP5.77
Rot. Bonds5

About 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 176516585) has the molecular formula C35H26Br2N2 and a molecular weight of 634.42 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID176516585
Molecular FormulaC35H26Br2N2
Molecular Weight634.42 g/mol
Exact Mass632.05
IUPAC Name2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESBrc1ccc(-c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C35H26BrN2.BrH/c36-32-19-17-29(18-20-32)35-37(23-25-13-15-27-7-1-3-9-30(27)21-25)33-11-5-6-12-34(33)38(35)24-26-14-16-28-8-2-4-10-31(28)22-26;/h1-22H,23-24H2;1H/q+1;/p-1
InChIKeyVTFRWLCFVBCVGS-UHFFFAOYSA-M
XLogP5.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.42
LogP ≤ 55.77
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-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 176516585) is 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is Brc1ccc(-c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is VTFRWLCFVBCVGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26BrN2.BrH/c36-32-19-17-29(18-20-32)35-37(23-25-13-15-27-7-1-3-9-30(27)21-25)33-11-5-6-12-34(33)38(35)24-26-14-16-28-8-2-4-10-31(28)22-26;/h1-22H,23-24H2;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 634.42 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 176516585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).