2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol

C37H60F3N2O+ — CID 123555625

IUPAC2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CCC(CCC2CCC(NC)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C2C3=CCCCCC3C3C[N+]32C)C1
InChIInChI=1S/C37H60F3N2O/c1-23-10-14-28(20-32(23)35-31-9-7-5-6-8-30(31)34-22-42(34,35)4)36(43)24(2)27-17-16-26(33(21-27)37(38,39)40)15-11-25-12-18-29(41-3)19-13-25/h9,23,25-30,32-36,41,43H,2,5-8,10-22H2,1,3-4H3/q+1
InChIKeyBOQHGQYQJXILML-UHFFFAOYSA-N
MW605.89 g/mol
LogP8.44
Rot. Bonds8

About 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol

2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol (PubChem CID 123555625) has the molecular formula C37H60F3N2O+ and a molecular weight of 605.89 g/mol. Its IUPAC name is 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol
PubChem CID123555625
Molecular FormulaC37H60F3N2O+
Molecular Weight605.89 g/mol
Exact Mass605.47
IUPAC Name2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CCC(CCC2CCC(NC)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C2C3=CCCCCC3C3C[N+]32C)C1
InChIInChI=1S/C37H60F3N2O/c1-23-10-14-28(20-32(23)35-31-9-7-5-6-8-30(31)34-22-42(34,35)4)36(43)24(2)27-17-16-26(33(21-27)37(38,39)40)15-11-25-12-18-29(41-3)19-13-25/h9,23,25-30,32-36,41,43H,2,5-8,10-22H2,1,3-4H3/q+1
InChIKeyBOQHGQYQJXILML-UHFFFAOYSA-N
XLogP8.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol with MolForge

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Related Compounds

1-[3-(1,2-dimethyl-3,5,6,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-3-yl)-4-methylcyclohexyl]-2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123189028
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
1-[3-[Amino-[7-ethenyl-6-ethyl-4-(5-methylpyrrolidin-3-yl)cyclohepta-1,3-dien-1-yl]methyl]-4-methylcyclohexyl]-3-[4-[2-(4-methylcyclohexylidene)ethyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123473059
1-[4-Methyl-3-(1-methyl-7-pyrrolidin-3-yl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-4-yl)cyclohexyl]-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123750052

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol?
The IUPAC name of 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol (CID 123555625) is 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol.
What is the SMILES notation for 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol?
The canonical SMILES for 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol is C=C(C1CCC(CCC2CCC(NC)CC2)C(C(F)(F)F)C1)C(O)C1CCC(C)C(C2C3=CCCCCC3C3C[N+]32C)C1.
What is the InChIKey of 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol?
The InChIKey is BOQHGQYQJXILML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60F3N2O/c1-23-10-14-28(20-32(23)35-31-9-7-5-6-8-30(31)34-22-42(34,35)4)36(43)24(2)27-17-16-26(33(21-27)37(38,39)40)15-11-25-12-18-29(41-3)19-13-25/h9,23,25-30,32-36,41,43H,2,5-8,10-22H2,1,3-4H3/q+1.
What are the key properties of 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol?
2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol has a molecular weight of 605.89 g/mol, XLogP of 8.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(methylamino)cyclohexyl]ethyl]-3-(trifluoromethyl)cyclohexyl]-1-[4-methyl-3-(10-methyl-10-azoniatricyclo[5.4.0.08,10]undec-1-en-11-yl)cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123555625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).