4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol

C41H73F3N3O2+ — CID 123689891

IUPAC4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol
SMILESC=C(C1CCC(CN2CCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(NC)C2CC(C3(C)CC[N+](C)(C)C(O)C3)CCC2C)C1
InChIInChI=1S/C41H73F3N3O2/c1-26-15-18-46(19-16-26)25-32-13-12-30(22-36(32)41(42,43)44)29(4)39(49)31-11-9-27(2)34(21-31)38(45-6)35-23-33(14-10-28(35)3)40(5)17-20-47(7,8)37(48)24-40/h26-28,30-39,45,48-49H,4,9-25H2,1-3,5-8H3/q+1
InChIKeyVQFLLRWFQIWVSG-UHFFFAOYSA-N
MW697.05 g/mol
LogP8.12
Rot. Bonds9

About 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol

4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol (PubChem CID 123689891) has the molecular formula C41H73F3N3O2+ and a molecular weight of 697.05 g/mol. Its IUPAC name is 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol.

Molecular Properties

Compound Name4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol
PubChem CID123689891
Molecular FormulaC41H73F3N3O2+
Molecular Weight697.05 g/mol
Exact Mass696.56
IUPAC Name4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol
SMILESC=C(C1CCC(CN2CCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(NC)C2CC(C3(C)CC[N+](C)(C)C(O)C3)CCC2C)C1
InChIInChI=1S/C41H73F3N3O2/c1-26-15-18-46(19-16-26)25-32-13-12-30(22-36(32)41(42,43)44)29(4)39(49)31-11-9-27(2)34(21-31)38(45-6)35-23-33(14-10-28(35)3)40(5)17-20-47(7,8)37(48)24-40/h26-28,30-39,45,48-49H,4,9-25H2,1-3,5-8H3/q+1
InChIKeyVQFLLRWFQIWVSG-UHFFFAOYSA-N
XLogP8.12
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol with MolForge

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Related Compounds

1-[3-[Amino-[2-amino-5-(6-ethenyl-5-methylidenepiperidin-3-yl)piperidin-1-yl]methyl]-4-methylcyclohexyl]-3-[4-[2-(4-methylcyclohexylidene)ethyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]prop-2-en-1-ol
CID 123198461
3-[4-(Hydroxymethyl)-3-[[3-methyl-7-(3-methyloxetan-3-yl)-1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl]methyl]cyclohexyl]-1-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 123234378
4-[4-[[5-[1-Hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-5-prop-2-enylcyclohepten-1-yl]cyclohexane-1,1-diol
CID 123456425

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol?
The IUPAC name of 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol (CID 123689891) is 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol.
What is the SMILES notation for 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol?
The canonical SMILES for 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol is C=C(C1CCC(CN2CCC(C)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C(NC)C2CC(C3(C)CC[N+](C)(C)C(O)C3)CCC2C)C1.
What is the InChIKey of 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol?
The InChIKey is VQFLLRWFQIWVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73F3N3O2/c1-26-15-18-46(19-16-26)25-32-13-12-30(22-36(32)41(42,43)44)29(4)39(49)31-11-9-27(2)34(21-31)38(45-6)35-23-33(14-10-28(35)3)40(5)17-20-47(7,8)37(48)24-40/h26-28,30-39,45,48-49H,4,9-25H2,1-3,5-8H3/q+1.
What are the key properties of 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol?
4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol has a molecular weight of 697.05 g/mol, XLogP of 8.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[1-hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-4-methylcyclohexyl]-1,1,4-trimethylpiperidin-1-ium-2-ol is sourced from PubChem (CID 123689891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).