(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate

C29H39ClF6N2O4 — CID 139196279

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate (PubChem CID 139196279) has the molecular formula C29H39ClF6N2O4 and a molecular weight of 629.08 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate
• PubChem CID: 139196279
• Molecular Formula: C29H39ClF6N2O4
• Molecular Weight: 629.08 g/mol
• Exact Mass: 628.25
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate
• SMILES: CCO.C[C@]12C=CC(O)=[NH+][C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12.O.[Cl-]
• InChI: InChI=1S/C27H30F6N2O2.C2H6O.ClH.H2O/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33;1-2-3;;/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36);3H,2H2,1H3;1H;1H2/t15-,16-,17-,19+,21+,24-,25+;;;/m0.../s1
• InChIKey: IOWLINYHLRDJGD-MVQYUDAMSA-N
• XLogP: 1.67
• TPSA: 115.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.08
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate?

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate (CID 139196279) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate.

What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate is CCO.C[C@]12C=CC(O)=[NH+][C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12.O.[Cl-].

What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate?

The InChIKey is IOWLINYHLRDJGD-MVQYUDAMSA-N. The full InChI is InChI=1S/C27H30F6N2O2.C2H6O.ClH.H2O/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33;1-2-3;;/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36);3H,2H2,1H3;1H;1H2/t15-,16-,17-,19+,21+,24-,25+;;;/m0.../s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate?

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate has a molecular weight of 629.08 g/mol, XLogP of 1.67, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-1-carboxamide;ethanol;chloride;hydrate is sourced from PubChem (CID 139196279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).