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

C30H25BrN2 — CID 134133867

IUPAC2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C30H25N2.BrH/c1-22-31(20-23-14-16-25-8-2-4-10-27(25)18-23)29-12-6-7-13-30(29)32(22)21-24-15-17-26-9-3-5-11-28(26)19-24;/h2-19H,20-21H2,1H3;1H/q+1;/p-1
InChIKeyAAQRQPTXPDYFEW-UHFFFAOYSA-M
MW493.45 g/mol
LogP3.64
Rot. Bonds4

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

2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134133867) has the molecular formula C30H25BrN2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134133867
Molecular FormulaC30H25BrN2
Molecular Weight493.45 g/mol
Exact Mass492.12
IUPAC Name2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C30H25N2.BrH/c1-22-31(20-23-14-16-25-8-2-4-10-27(25)18-23)29-12-6-7-13-30(29)32(22)21-24-15-17-26-9-3-5-11-28(26)19-24;/h2-19H,20-21H2,1H3;1H/q+1;/p-1
InChIKeyAAQRQPTXPDYFEW-UHFFFAOYSA-M
XLogP3.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.64
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-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134133867) is 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is Cc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is AAQRQPTXPDYFEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25N2.BrH/c1-22-31(20-23-14-16-25-8-2-4-10-27(25)18-23)29-12-6-7-13-30(29)32(22)21-24-15-17-26-9-3-5-11-28(26)19-24;/h2-19H,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 493.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134133867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).