(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole

C25H30N3+ — CID 157103761

IUPAC(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
SMILESCc1cc(N2c3ccccc3N(C(C)C)[C@H]2C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C25H30N3/c1-17(2)27-21(6)28(23-13-8-7-12-22(23)27)25-16-18(3)15-24(20(25)5)26-14-10-9-11-19(26)4/h7-17,21H,1-6H3/q+1/t21-/m1/s1
InChIKeyLLQRWGPFVIMQNE-OAQYLSRUSA-N
MW372.54 g/mol
LogP5.60
Rot. Bonds3

About (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole

(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole (PubChem CID 157103761) has the molecular formula C25H30N3+ and a molecular weight of 372.54 g/mol. Its IUPAC name is (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole.

Molecular Properties

Compound Name(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
PubChem CID157103761
Molecular FormulaC25H30N3+
Molecular Weight372.54 g/mol
Exact Mass372.24
IUPAC Name(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
SMILESCc1cc(N2c3ccccc3N(C(C)C)[C@H]2C)c(C)c(-[n+]2ccccc2C)c1
InChIInChI=1S/C25H30N3/c1-17(2)27-21(6)28(23-13-8-7-12-22(23)27)25-16-18(3)15-24(20(25)5)26-14-10-9-11-19(26)4/h7-17,21H,1-6H3/q+1/t21-/m1/s1
InChIKeyLLQRWGPFVIMQNE-OAQYLSRUSA-N
XLogP5.60
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-3-[(2R)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-2-methylpyridin-1-ium
CID 162226629
(2R)-2-methyl-1-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-yl-2H-benzimidazole
CID 170395604
(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
CID 118409999
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880
1,2-dimethyl-3-propan-2-yl-2H-benzimidazole
CID 160589142
(2R)-2-methyl-1-propan-2-yl-3-(trideuteriomethyl)-2H-benzimidazole
CID 176645790
2-methyl-8-(2-methyl-3-propan-2-yl-2H-benzimidazol-1-yl)-[1]benzofuro[2,3-b]pyridine
CID 170184357
(2R)-2-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 118084606
(2R)-1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2,3,3-trimethyl-2H-indole;(1R)-2-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-1,3,3-trimethyl-2-azaspiro[4.5]decane;1-[5-isocyano-2-methyl-3-[(5R)-2,2,4,4,5-pentamethylpyrrolidin-1-yl]phenyl]-2-methylpyridin-1-ium;(1R)-1,3,3-trimethyl-2-[2,4,6-trimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-azaspiro[4.5]decane
CID 157460169
2-methyl-1-(2-methylphenyl)azecin-1-ium
CID 170930451
1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
CID 170396514
cyclobutane;2-methyl-1,3-di(propan-2-yl)-2H-benzo[f]benzimidazole
CID 161395735

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole?
The IUPAC name of (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole (CID 157103761) is (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole.
What is the SMILES notation for (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole?
The canonical SMILES for (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole is Cc1cc(N2c3ccccc3N(C(C)C)[C@H]2C)c(C)c(-[n+]2ccccc2C)c1.
What is the InChIKey of (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole?
The InChIKey is LLQRWGPFVIMQNE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N3/c1-17(2)27-21(6)28(23-13-8-7-12-22(23)27)25-16-18(3)15-24(20(25)5)26-14-10-9-11-19(26)4/h7-17,21H,1-6H3/q+1/t21-/m1/s1.
What are the key properties of (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole?
(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole has a molecular weight of 372.54 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole is sourced from PubChem (CID 157103761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).