1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol

C29H36F6N2O3 — CID 123348145

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol (PubChem CID 123348145) has the molecular formula C29H36F6N2O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
• PubChem CID: 123348145
• Molecular Formula: C29H36F6N2O3
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.26
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol
• SMILES: COc1ccc(C(C)C)[n+]([O-])c1C1=C(CNC(C)C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)CC1
• InChI: InChI=1S/C29H36F6N2O3/c1-16(2)23-7-8-24(40-6)25(37(23)39)22-9-10-27(4,5)14-19(22)15-36-17(3)26(38)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h7-8,11-13,16-17,26,36,38H,9-10,14-15H2,1-6H3
• InChIKey: ZWELBRBYSHZWKG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol (CID 123348145) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol is COc1ccc(C(C)C)[n+]([O-])c1C1=C(CNC(C)C(O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)(C)CC1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?

The InChIKey is ZWELBRBYSHZWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F6N2O3/c1-16(2)23-7-8-24(40-6)25(37(23)39)22-9-10-27(4,5)14-19(22)15-36-17(3)26(38)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h7-8,11-13,16-17,26,36,38H,9-10,14-15H2,1-6H3.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol?

1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol has a molecular weight of 574.61 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(3-methoxy-1-oxido-6-propan-2-ylpyridin-1-ium-2-yl)-5,5-dimethylcyclohexen-1-yl]methylamino]propan-1-ol is sourced from PubChem (CID 123348145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).