(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

C45H81N8+ — CID 158909155

IUPAC(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
SMILESCC.CC.CC.CC.CC.CC.Cc1c(N2C=CN(C)[C@H]2C)cccc1-n1ccc[n+]1C.Cc1c(N2C=CN(C)[C@H]2C)cccc1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C17H24N4.C16H21N4.6C2H6/c1-13-16(20-11-9-18(4)14(20)2)7-6-8-17(13)21-12-10-19(5)15(21)3;1-13-15(19-12-11-17(3)14(19)2)7-5-8-16(13)20-10-6-9-18(20)4;6*1-2/h6-12,14-15H,1-5H3;5-12,14H,1-4H3;6*1-2H3/q;+1;;;;;;/t14-,15+;14-;;;;;;/m.1....../s1
InChIKeyLUFUSAUHAJUIEC-ZXYDHQMHSA-N
MW734.20 g/mol
LogP11.47
Rot. Bonds4

About (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

(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 (PubChem CID 158909155) has the molecular formula C45H81N8+ and a molecular weight of 734.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158909155
Molecular FormulaC45H81N8+
Molecular Weight734.20 g/mol
Exact Mass733.66
IUPAC Name(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
SMILESCC.CC.CC.CC.CC.CC.Cc1c(N2C=CN(C)[C@H]2C)cccc1-n1ccc[n+]1C.Cc1c(N2C=CN(C)[C@H]2C)cccc1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C17H24N4.C16H21N4.6C2H6/c1-13-16(20-11-9-18(4)14(20)2)7-6-8-17(13)21-12-10-19(5)15(21)3;1-13-15(19-12-11-17(3)14(19)2)7-5-8-16(13)20-10-6-9-18(20)4;6*1-2/h6-12,14-15H,1-5H3;5-12,14H,1-4H3;6*1-2H3/q;+1;;;;;;/t14-,15+;14-;;;;;;/m.1....../s1
InChIKeyLUFUSAUHAJUIEC-ZXYDHQMHSA-N
XLogP11.47
TPSA28.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.20
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-tert-butyl-2-methylphenyl)-2-methylpyrazol-2-ium
CID 155769678
1,2-dimethyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium
CID 170150348
2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 59016991
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123181093
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-2H-benzimidazole;1-methyl-2-[(2R)-2-methyl-3-(2-methylphenyl)-2H-imidazol-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-1-(2-methylphenyl)pyrazol-2-ium-3-yl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;(2R)-2-methyl-1-(2-methylphenyl)-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 160960699
2-methyl-3-(2-methylpyrazol-2-ium-1-yl)pyridine
CID 123148844
(2S)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;(2R)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
CID 161154499
(2R)-1-cyclopentyl-3-[3-[(2S)-3-cyclopentyl-2-methyl-2H-imidazol-1-yl]-2-methylphenyl]-2-methyl-2H-imidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2,4-dimethylphenyl]-2,3-dimethyl-2H-imidazole;(2S)-1-[3-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-2,5-dimethylphenyl]-2,3-dimethyl-2H-imidazole;(2R)-1-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-2,3-dimethyl-2H-imidazole;(2R)-2-methyl-1-[2-methyl-3-[(2S)-2-methyl-3-propan-2-yl-2H-imidazol-1-yl]phenyl]-3-propan-2-yl-2H-imidazole
CID 161047006
(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole
CID 153276187
(2S)-2-methyl-1-[2-methyl-3-[2-(trideuteriomethyl)phenyl]phenyl]-3-(trideuteriomethyl)-2H-imidazole
CID 140920542

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC.CC.CC.CC.CC.Cc1c(N2C=CN(C)[C@H]2C)cccc1-n1ccc[n+]1C.Cc1c(N2C=CN(C)[C@H]2C)cccc1N1C=CN(C)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is LUFUSAUHAJUIEC-ZXYDHQMHSA-N. The full InChI is InChI=1S/C17H24N4.C16H21N4.6C2H6/c1-13-16(20-11-9-18(4)14(20)2)7-6-8-17(13)21-12-10-19(5)15(21)3;1-13-15(19-12-11-17(3)14(19)2)7-5-8-16(13)20-10-6-9-18(20)4;6*1-2/h6-12,14-15H,1-5H3;5-12,14H,1-4H3;6*1-2H3/q;+1;;;;;;/t14-,15+;14-;;;;;;/m.1....../s1.
What are the key properties of (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?
(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 has a molecular weight of 734.20 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158909155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).