2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium

C25H31N4+ — CID 153276082

IUPAC2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium
SMILESCc1c(-c2ccccc2)cccc1C(C)(c1n(C)cc[n+]1C)N1C=CN(C)[C@@H]1C
InChIInChI=1S/C25H31N4/c1-19-22(21-11-8-7-9-12-21)13-10-14-23(19)25(3,24-27(5)15-16-28(24)6)29-18-17-26(4)20(29)2/h7-18,20H,1-6H3/q+1/t20-,25?/m0/s1
InChIKeyKCWVLMKUDMCKOF-JINQPTGOSA-N
MW387.55 g/mol
LogP4.15
Rot. Bonds4

About 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium

2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium (PubChem CID 153276082) has the molecular formula C25H31N4+ and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium
PubChem CID153276082
Molecular FormulaC25H31N4+
Molecular Weight387.55 g/mol
Exact Mass387.25
IUPAC Name2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium
SMILESCc1c(-c2ccccc2)cccc1C(C)(c1n(C)cc[n+]1C)N1C=CN(C)[C@@H]1C
InChIInChI=1S/C25H31N4/c1-19-22(21-11-8-7-9-12-21)13-10-14-23(19)25(3,24-27(5)15-16-28(24)6)29-18-17-26(4)20(29)2/h7-18,20H,1-6H3/q+1/t20-,25?/m0/s1
InChIKeyKCWVLMKUDMCKOF-JINQPTGOSA-N
XLogP4.15
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.15
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

1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole
CID 118262158
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium
CID 123481215
dichloro-(1,3-dimethylimidazol-1-ium-2-yl)-phenylboranuide
CID 139185817
1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
CID 153276035
(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
1,3-dimethyl-4-phenylpyridin-2-one
CID 12730435
3-(2-methyl-3-phenylphenyl)pyridine
CID 91046767
1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane;tris(yttrium)
CID 158292360
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123181093
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium?
The IUPAC name of 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium (CID 153276082) is 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium.
What is the SMILES notation for 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium?
The canonical SMILES for 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium is Cc1c(-c2ccccc2)cccc1C(C)(c1n(C)cc[n+]1C)N1C=CN(C)[C@@H]1C.
What is the InChIKey of 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium?
The InChIKey is KCWVLMKUDMCKOF-JINQPTGOSA-N. The full InChI is InChI=1S/C25H31N4/c1-19-22(21-11-8-7-9-12-21)13-10-14-23(19)25(3,24-27(5)15-16-28(24)6)29-18-17-26(4)20(29)2/h7-18,20H,1-6H3/q+1/t20-,25?/m0/s1.
What are the key properties of 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium?
2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium has a molecular weight of 387.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-(2-methyl-3-phenylphenyl)ethyl]-1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 153276082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).