2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium

C36H35N3+2 — CID 153276083

IUPAC2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1ccccc1C(C)(c1ccccc1C)c1cccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C)[n+]1C
InChIInChI=1S/C36H35N3/c1-26-16-9-11-20-29(26)36(3,30-21-12-10-17-27(30)2)34-25-15-24-33(37(34)4)35-38(5)31-22-13-14-23-32(31)39(35)28-18-7-6-8-19-28/h6-25H,1-5H3/q+2
InChIKeyITHSQZUQGJFLOD-UHFFFAOYSA-N
MW509.70 g/mol
LogP6.92
Rot. Bonds5

About 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium

2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium (PubChem CID 153276083) has the molecular formula C36H35N3+2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
PubChem CID153276083
Molecular FormulaC36H35N3+2
Molecular Weight509.70 g/mol
Exact Mass509.28
IUPAC Name2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
SMILESCc1ccccc1C(C)(c1ccccc1C)c1cccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C)[n+]1C
InChIInChI=1S/C36H35N3/c1-26-16-9-11-20-29(26)36(3,30-21-12-10-17-27(30)2)34-25-15-24-33(37(34)4)35-38(5)31-22-13-14-23-32(31)39(35)28-18-7-6-8-19-28/h6-25H,1-5H3/q+2
InChIKeyITHSQZUQGJFLOD-UHFFFAOYSA-N
XLogP6.92
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 56.92
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

2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
CID 153276009
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium
CID 140636161
3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
1-methyl-2-(2-methyl-5-phenylbenzene-6-id-1-yl)-3-phenylbenzimidazol-1-ium;yttrium
CID 167338975
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123181093
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
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The IUPAC name of 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium (CID 153276083) is 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium is Cc1ccccc1C(C)(c1ccccc1C)c1cccc(-c2n(-c3ccccc3)c3ccccc3[n+]2C)[n+]1C.
What is the InChIKey of 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
The InChIKey is ITHSQZUQGJFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3/c1-26-16-9-11-20-29(26)36(3,30-21-12-10-17-27(30)2)34-25-15-24-33(37(34)4)35-38(5)31-22-13-14-23-32(31)39(35)28-18-7-6-8-19-28/h6-25H,1-5H3/q+2.
What are the key properties of 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium?
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium has a molecular weight of 509.70 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 153276083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).