5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

C31H27BrN2 — CID 134151505

IUPAC5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCc1cc2c(cc1C)[n+](Cc1ccc3ccccc3c1)cn2Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C31H27N2.BrH/c1-22-15-30-31(16-23(22)2)33(20-25-12-14-27-8-4-6-10-29(27)18-25)21-32(30)19-24-11-13-26-7-3-5-9-28(26)17-24;/h3-18,21H,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyBTYATKULVKZOBD-UHFFFAOYSA-M
MW507.48 g/mol
LogP3.95
Rot. Bonds4

About 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134151505) has the molecular formula C31H27BrN2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134151505
Molecular FormulaC31H27BrN2
Molecular Weight507.48 g/mol
Exact Mass506.14
IUPAC Name5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCc1cc2c(cc1C)[n+](Cc1ccc3ccccc3c1)cn2Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C31H27N2.BrH/c1-22-15-30-31(16-23(22)2)33(20-25-12-14-27-8-4-6-10-29(27)18-25)21-32(30)19-24-11-13-26-7-3-5-9-28(26)17-24;/h3-18,21H,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyBTYATKULVKZOBD-UHFFFAOYSA-M
XLogP3.95
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.95
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 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134151505) is 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is Cc1cc2c(cc1C)[n+](Cc1ccc3ccccc3c1)cn2Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is BTYATKULVKZOBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2.BrH/c1-22-15-30-31(16-23(22)2)33(20-25-12-14-27-8-4-6-10-29(27)18-25)21-32(30)19-24-11-13-26-7-3-5-9-28(26)17-24;/h3-18,21H,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 507.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134151505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).