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

C37H28Br2N2 — CID 175683915

IUPAC2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESBrc1ccc(/C=C/c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C37H28BrN2.BrH/c38-34-20-15-27(16-21-34)17-22-37-39(25-28-13-18-30-7-1-3-9-32(30)23-28)35-11-5-6-12-36(35)40(37)26-29-14-19-31-8-2-4-10-33(31)24-29;/h1-24H,25-26H2;1H/q+1;/p-1/b22-17+;
InChIKeyQJCZWEDSJJKIMN-GDHRODDYSA-M
MW660.45 g/mol
LogP6.27
Rot. Bonds6

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

2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 175683915) has the molecular formula C37H28Br2N2 and a molecular weight of 660.45 g/mol. Its IUPAC name is 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID175683915
Molecular FormulaC37H28Br2N2
Molecular Weight660.45 g/mol
Exact Mass658.06
IUPAC Name2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESBrc1ccc(/C=C/c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C37H28BrN2.BrH/c38-34-20-15-27(16-21-34)17-22-37-39(25-28-13-18-30-7-1-3-9-32(30)23-28)35-11-5-6-12-36(35)40(37)26-29-14-19-31-8-2-4-10-33(31)24-29;/h1-24H,25-26H2;1H/q+1;/p-1/b22-17+;
InChIKeyQJCZWEDSJJKIMN-GDHRODDYSA-M
XLogP6.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 175683915) is 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is Brc1ccc(/C=C/c2n(Cc3ccc4ccccc4c3)c3ccccc3[n+]2Cc2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is QJCZWEDSJJKIMN-GDHRODDYSA-M. The full InChI is InChI=1S/C37H28BrN2.BrH/c38-34-20-15-27(16-21-34)17-22-37-39(25-28-13-18-30-7-1-3-9-32(30)23-28)35-11-5-6-12-36(35)40(37)26-29-14-19-31-8-2-4-10-33(31)24-29;/h1-24H,25-26H2;1H/q+1;/p-1/b22-17+;.
What are the key properties of 2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-[(E)-2-(4-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 660.45 g/mol, XLogP of 6.27, 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-bromophenyl)ethenyl]-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 175683915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).