(12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one

C78H90F4N9O3+3 — CID 157303144

About (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one

(12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one (PubChem CID 157303144) has the molecular formula C78H90F4N9O3+3 and a molecular weight of 1277.63 g/mol. Its IUPAC name is (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one.

Molecular Properties

• Compound Name: (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one
• PubChem CID: 157303144
• Molecular Formula: C78H90F4N9O3+3
• Molecular Weight: 1277.63 g/mol
• Exact Mass: 1276.71
• IUPAC Name: (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one
• SMILES: C.C.C.CC.CC.CC.CCCCc1nccn1C[C@H]1CCC2=C(C1=O)c1cccc3ccc[n+]2c13.O=C1C2=C(CC[C@@H]1Cn1ccnc1-c1ccc(F)cc1)[n+]1cccc3cccc2c31.O=C1C2=C(CC[C@@H]1Cn1ccnc1CC(F)(F)F)[n+]1cccc3cccc2c31
• InChI: InChI=1S/C25H19FN3O.C23H24N3O.C21H17F3N3O.3C2H6.3CH4/c26-19-9-6-17(7-10-19)25-27-12-14-28(25)15-18-8-11-21-22(24(18)30)20-5-1-3-16-4-2-13-29(21)23(16)20;1-2-3-9-20-24-12-14-25(20)15-17-10-11-19-21(23(17)27)18-8-4-6-16-7-5-13-26(19)22(16)18;22-21(23,24)11-17-25-8-10-26(17)12-14-6-7-16-18(20(14)28)15-5-1-3-13-4-2-9-27(16)19(13)15;3*1-2;;;/h1-7,9-10,12-14,18H,8,11,15H2;4-8,12-14,17H,2-3,9-11,15H2,1H3;1-5,8-10,14H,6-7,11-12H2;3*1-2H3;3*1H4/q3*+1;;;;;;/t18-;17-;14-;;;;;;/m111....../s1
• InChIKey: MWBHSTGHNVTJQP-NBZFKPOLSA-N
• XLogP: 17.29
• TPSA: 116.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.63
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one?

The IUPAC name of (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one (CID 157303144) is (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one.

What is the SMILES notation for (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one?

The canonical SMILES for (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one is C.C.C.CC.CC.CC.CCCCc1nccn1C[C@H]1CCC2=C(C1=O)c1cccc3ccc[n+]2c13.O=C1C2=C(CC[C@@H]1Cn1ccnc1-c1ccc(F)cc1)[n+]1cccc3cccc2c31.O=C1C2=C(CC[C@@H]1Cn1ccnc1CC(F)(F)F)[n+]1cccc3cccc2c31.

What is the InChIKey of (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one?

The InChIKey is MWBHSTGHNVTJQP-NBZFKPOLSA-N. The full InChI is InChI=1S/C25H19FN3O.C23H24N3O.C21H17F3N3O.3C2H6.3CH4/c26-19-9-6-17(7-10-19)25-27-12-14-28(25)15-18-8-11-21-22(24(18)30)20-5-1-3-16-4-2-13-29(21)23(16)20;1-2-3-9-20-24-12-14-25(20)15-17-10-11-19-21(23(17)27)18-8-4-6-16-7-5-13-26(19)22(16)18;22-21(23,24)11-17-25-8-10-26(17)12-14-6-7-16-18(20(14)28)15-5-1-3-13-4-2-9-27(16)19(13)15;3*1-2;;;/h1-7,9-10,12-14,18H,8,11,15H2;4-8,12-14,17H,2-3,9-11,15H2,1H3;1-5,8-10,14H,6-7,11-12H2;3*1-2H3;3*1H4/q3*+1;;;;;;/t18-;17-;14-;;;;;;/m111....../s1.

What are the key properties of (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one?

(12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one has a molecular weight of 1277.63 g/mol, XLogP of 17.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-12-[(2-butylimidazol-1-yl)methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;ethane;(12R)-12-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one;methane;(12R)-12-[[2-(2,2,2-trifluoroethyl)imidazol-1-yl]methyl]-1-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15)-hexaen-11-one is sourced from PubChem (CID 157303144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).