2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium

C26H27N4+ — CID 123181093

IUPAC2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1c(-c2n(-c3ccccc3)c3ccccc3[n+]2C)cccc1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C26H27N4/c1-19-22(13-10-16-23(19)29-18-17-27(3)20(29)2)26-28(4)24-14-8-9-15-25(24)30(26)21-11-6-5-7-12-21/h5-18,20H,1-4H3/q+1/t20-/m0/s1
InChIKeyBUZWXOAHJJGKGS-FQEVSTJZSA-N
MW395.53 g/mol
LogP5.00
Rot. Bonds3

About 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium

2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 123181093) has the molecular formula C26H27N4+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID123181093
Molecular FormulaC26H27N4+
Molecular Weight395.53 g/mol
Exact Mass395.22
IUPAC Name2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1c(-c2n(-c3ccccc3)c3ccccc3[n+]2C)cccc1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C26H27N4/c1-19-22(13-10-16-23(19)29-18-17-27(3)20(29)2)26-28(4)24-14-8-9-15-25(24)30(26)21-11-6-5-7-12-21/h5-18,20H,1-4H3/q+1/t20-/m0/s1
InChIKeyBUZWXOAHJJGKGS-FQEVSTJZSA-N
XLogP5.00
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium
CID 123481215
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylbenzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-3-methylimidazol-3-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]pyridin-1-ium
CID 159722101
2-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 153489169
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 90380674
(2R)-1-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-2,3-dimethyl-2H-imidazole;(2R)-1,2-dimethyl-3-[2-methyl-3-(2-methylpyrazol-2-ium-1-yl)phenyl]-2H-imidazole;ethane
CID 158909155
(2S)-2-methyl-1-[2-methyl-3-[2-(trideuteriomethyl)phenyl]phenyl]-3-(trideuteriomethyl)-2H-imidazole
CID 140920542
3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 161468164
bis(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene);(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2R)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-c]pyridine;(2S)-2,3-dimethyl-1-(2-methylphenyl)-2H-imidazo[4,5-c]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 158446561
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium (CID 123181093) is 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium is Cc1c(-c2n(-c3ccccc3)c3ccccc3[n+]2C)cccc1N1C=CN(C)[C@@H]1C.
What is the InChIKey of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is BUZWXOAHJJGKGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N4/c1-19-22(13-10-16-23(19)29-18-17-27(3)20(29)2)26-28(4)24-14-8-9-15-25(24)30(26)21-11-6-5-7-12-21/h5-18,20H,1-4H3/q+1/t20-/m0/s1.
What are the key properties of 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium?
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 395.53 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 123181093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).