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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Related Compounds

5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
4-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2-naphthalen-1-YL-benzonitrile
CID 447390
1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-(naphthalen-1-yl)-1H-indole-4-carbonitrile
CID 11408635
4-[(5-{[5-(naphthalen-1-yl)-1H-indol-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646778
N-(2-aminoethyl)-12-methyl-12,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11(15),13,16-octaen-16-amine
CID 9900652
1-(4-Methylbenzyl)-2-(4-methylphenyl)-1h-benzimidazole
CID 15552557
1-(2-phenylethyl)-1H-benzimidazole
CID 409927
2-Methyl-1-[(2-methylphenyl)methyl]benzimidazole
CID 2139165
1-(2-Methyl-benzyl)-1H-benzoimidazole
CID 571156
1-(mesitylmethyl)-1H-benzimidazole
CID 955210
1,3-dibenzyl-1H-benzo[d]imidazol-3-ium chloride
CID 2933784
1-((4-fluorophenyl)methyl)-5,6-dimethyl-1H-1,3-benzodiazole
CID 962386

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).