(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium

C106H148N22+4 — CID 158140521

IUPAC(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium
SMILESCC(C)[n+]1ccc(N2C=CN(C(C)(C)c3cc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2C=CN(C(C)(C)c3cccn3C)[C@@H]2C)n1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2c3ccccc3N(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n1C
InChIInChI=1S/2C32H43N6.C23H32N5.C19H30N5/c1-21(2)25-14-13-15-26(22(3)4)30(25)36-19-18-34(9)31(36)37-24(6)38(28-17-12-11-16-27(28)37)32(7,8)29-20-33-23(5)35(29)10;1-21(2)25-14-13-15-26(22(3)4)30(25)36-19-18-34(9)31(36)37-24(6)38(28-17-12-11-16-27(28)37)32(7,8)29-20-23(5)33-35(29)10;1-17(2)28-13-12-22(25(28)7)26-14-15-27(18(26)3)23(4,5)21-16-19-10-8-9-11-20(19)24(21)6;1-15(2)24-12-10-18(21(24)7)22-13-14-23(16(22)3)19(4,5)17-9-8-11-20(17)6/h2*11-22,24H,1-10H3;8-18H,1-7H3;8-16H,1-7H3/q4*+1/t2*24-;18-;16-/m1111/s1
InChIKeyXKRCDSCQSKSCOA-IDIYNRAPSA-N
MW1730.50 g/mol
LogP21.03
Rot. Bonds20

About (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium

(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium (PubChem CID 158140521) has the molecular formula C106H148N22+4 and a molecular weight of 1730.50 g/mol. Its IUPAC name is (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium.

Molecular Properties

Compound Name(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium
PubChem CID158140521
Molecular FormulaC106H148N22+4
Molecular Weight1730.50 g/mol
Exact Mass1729.22
IUPAC Name(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium
SMILESCC(C)[n+]1ccc(N2C=CN(C(C)(C)c3cc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2C=CN(C(C)(C)c3cccn3C)[C@@H]2C)n1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2c3ccccc3N(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n1C
InChIInChI=1S/2C32H43N6.C23H32N5.C19H30N5/c1-21(2)25-14-13-15-26(22(3)4)30(25)36-19-18-34(9)31(36)37-24(6)38(28-17-12-11-16-27(28)37)32(7,8)29-20-33-23(5)35(29)10;1-21(2)25-14-13-15-26(22(3)4)30(25)36-19-18-34(9)31(36)37-24(6)38(28-17-12-11-16-27(28)37)32(7,8)29-20-23(5)33-35(29)10;1-17(2)28-13-12-22(25(28)7)26-14-15-27(18(26)3)23(4,5)21-16-19-10-8-9-11-20(19)24(21)6;1-15(2)24-12-10-18(21(24)7)22-13-14-23(16(22)3)19(4,5)17-9-8-11-20(17)6/h2*11-22,24H,1-10H3;8-18H,1-7H3;8-16H,1-7H3/q4*+1/t2*24-;18-;16-/m1111/s1
InChIKeyXKRCDSCQSKSCOA-IDIYNRAPSA-N
XLogP21.03
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.50
LogP ≤ 521.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?
The IUPAC name of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium (CID 158140521) is (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium.
What is the SMILES notation for (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?
The canonical SMILES for (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium is CC(C)[n+]1ccc(N2C=CN(C(C)(C)c3cc4ccccc4n3C)[C@@H]2C)n1C.CC(C)[n+]1ccc(N2C=CN(C(C)(C)c3cccn3C)[C@@H]2C)n1C.Cc1cc(C(C)(C)N2c3ccccc3N(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n(C)n1.Cc1ncc(C(C)(C)N2c3ccccc3N(c3n(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)[C@H]2C)n1C.
What is the InChIKey of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?
The InChIKey is XKRCDSCQSKSCOA-IDIYNRAPSA-N. The full InChI is InChI=1S/2C32H43N6.C23H32N5.C19H30N5/c1-21(2)25-14-13-15-26(22(3)4)30(25)36-19-18-34(9)31(36)37-24(6)38(28-17-12-11-16-27(28)37)32(7,8)29-20-33-23(5)35(29)10;1-21(2)25-14-13-15-26(22(3)4)30(25)36-19-18-34(9)31(36)37-24(6)38(28-17-12-11-16-27(28)37)32(7,8)29-20-23(5)33-35(29)10;1-17(2)28-13-12-22(25(28)7)26-14-15-27(18(26)3)23(4,5)21-16-19-10-8-9-11-20(19)24(21)6;1-15(2)24-12-10-18(21(24)7)22-13-14-23(16(22)3)19(4,5)17-9-8-11-20(17)6/h2*11-22,24H,1-10H3;8-18H,1-7H3;8-16H,1-7H3/q4*+1/t2*24-;18-;16-/m1111/s1.
What are the key properties of (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium?
(2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium has a molecular weight of 1730.50 g/mol, XLogP of 21.03, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;(2S)-1-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methyl-2H-benzimidazole;1-methyl-2-[2-[(2S)-2-methyl-3-(2-methyl-1-propan-2-ylpyrazol-1-ium-3-yl)-2H-imidazol-1-yl]propan-2-yl]indole;2-methyl-3-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1-propan-2-ylpyrazol-1-ium is sourced from PubChem (CID 158140521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).