6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine

C51H89N3 — CID 140503090

IUPAC6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine
SMILESCC1CCC(N(C2CCC(C)CC2)C2CCC(/C=C/C3CCC(C4CCC5NC(N(C6CCC(C)CC6)C6CCC(C)CC6)CCC5C4)CC3)CC2)CC1
InChIInChI=1S/C51H89N3/c1-36-5-23-45(24-6-36)53(46-25-7-37(2)8-26-46)47-31-17-41(18-32-47)14-13-40-15-19-42(20-16-40)43-21-33-50-44(35-43)22-34-51(52-50)54(48-27-9-38(3)10-28-48)49-29-11-39(4)12-30-49/h13-14,36-52H,5-12,15-35H2,1-4H3/b14-13+
InChIKeyAFUXFUMUAWLWHY-BUHFOSPRSA-N
MW744.29 g/mol
LogP13.32
Rot. Bonds9

About 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine

6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine (PubChem CID 140503090) has the molecular formula C51H89N3 and a molecular weight of 744.29 g/mol. Its IUPAC name is 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine.

Molecular Properties

Compound Name6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine
PubChem CID140503090
Molecular FormulaC51H89N3
Molecular Weight744.29 g/mol
Exact Mass743.71
IUPAC Name6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine
SMILESCC1CCC(N(C2CCC(C)CC2)C2CCC(/C=C/C3CCC(C4CCC5NC(N(C6CCC(C)CC6)C6CCC(C)CC6)CCC5C4)CC3)CC2)CC1
InChIInChI=1S/C51H89N3/c1-36-5-23-45(24-6-36)53(46-25-7-37(2)8-26-46)47-31-17-41(18-32-47)14-13-40-15-19-42(20-16-40)43-21-33-50-44(35-43)22-34-51(52-50)54(48-27-9-38(3)10-28-48)49-29-11-39(4)12-30-49/h13-14,36-52H,5-12,15-35H2,1-4H3/b14-13+
InChIKeyAFUXFUMUAWLWHY-BUHFOSPRSA-N
XLogP13.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.29
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine?
The IUPAC name of 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine (CID 140503090) is 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine.
What is the SMILES notation for 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine?
The canonical SMILES for 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine is CC1CCC(N(C2CCC(C)CC2)C2CCC(/C=C/C3CCC(C4CCC5NC(N(C6CCC(C)CC6)C6CCC(C)CC6)CCC5C4)CC3)CC2)CC1.
What is the InChIKey of 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine?
The InChIKey is AFUXFUMUAWLWHY-BUHFOSPRSA-N. The full InChI is InChI=1S/C51H89N3/c1-36-5-23-45(24-6-36)53(46-25-7-37(2)8-26-46)47-31-17-41(18-32-47)14-13-40-15-19-42(20-16-40)43-21-33-50-44(35-43)22-34-51(52-50)54(48-27-9-38(3)10-28-48)49-29-11-39(4)12-30-49/h13-14,36-52H,5-12,15-35H2,1-4H3/b14-13+.
What are the key properties of 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine?
6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine has a molecular weight of 744.29 g/mol, XLogP of 13.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine is sourced from PubChem (CID 140503090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).