4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine

C35H62N2 — CID 144806032

IUPAC4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine
SMILESC=CC1CCC(C2CCC(NCCC)CC2)C(C2CC(C3CCC(NCCC)CC3)CCC2/C=C/C)C1
InChIInChI=1S/C35H62N2/c1-5-9-28-11-12-30(27-13-17-31(18-14-27)36-22-6-2)25-34(28)35-24-26(8-4)10-21-33(35)29-15-19-32(20-16-29)37-23-7-3/h5,8-9,26-37H,4,6-7,10-25H2,1-3H3/b9-5+
InChIKeyDKZJKDMWIXZUNP-WEVVVXLNSA-N
MW510.90 g/mol
LogP8.93
Rot. Bonds11

About 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine

4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine (PubChem CID 144806032) has the molecular formula C35H62N2 and a molecular weight of 510.90 g/mol. Its IUPAC name is 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine
PubChem CID144806032
Molecular FormulaC35H62N2
Molecular Weight510.90 g/mol
Exact Mass510.49
IUPAC Name4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine
SMILESC=CC1CCC(C2CCC(NCCC)CC2)C(C2CC(C3CCC(NCCC)CC3)CCC2/C=C/C)C1
InChIInChI=1S/C35H62N2/c1-5-9-28-11-12-30(27-13-17-31(18-14-27)36-22-6-2)25-34(28)35-24-26(8-4)10-21-33(35)29-15-19-32(20-16-29)37-23-7-3/h5,8-9,26-37H,4,6-7,10-25H2,1-3H3/b9-5+
InChIKeyDKZJKDMWIXZUNP-WEVVVXLNSA-N
XLogP8.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Sq-109
CID 5274428
N-[(2z)-3,7-Dimethylocta-2,6-Dien-1-Yl]-N'-[(1r,3s,5r,7r)-Tricyclo[3.3.1.1~3,7~]dec-2-Yl]ethane-1,2-Diamine
CID 22315759
N'-(2-adamantyl)-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
CID 46203794
N-(3,7-dimethyloct-6-enyl)adamantan-2-amine
CID 155522234
2-adamantyl-[2-[[(2E,5E)-3,7-dimethylocta-2,5-dienyl]azaniumyl]ethyl]azanium
CID 72200897
2-adamantyl-[2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]azaniumyl]ethyl]azanium
CID 72200899
N'-(2-adamantyl)-N-[(3E)-4,8-dimethylnona-3,7-dienyl]ethane-1,2-diamine
CID 172442560
N-(2-adamantyl)-N'-[(3E)-2,4,8-trimethylnona-3,7-dien-2-yl]ethane-1,2-diamine
CID 172445145
N-[(3E)-4,8-dimethylnona-3,7-dienyl]-N'-(5-fluoro-2-adamantyl)ethane-1,2-diamine
CID 172449397
SQ-109; SQ 109; NSC 722041; NSC-722041; NSC722041
CID 6320423
N'-(2-adamantyl)-N-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]ethane-1,2-diamine
CID 49777739
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine;hydrochloride
CID 45487536

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine?
The IUPAC name of 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine (CID 144806032) is 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine.
What is the SMILES notation for 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine?
The canonical SMILES for 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine is C=CC1CCC(C2CCC(NCCC)CC2)C(C2CC(C3CCC(NCCC)CC3)CCC2/C=C/C)C1.
What is the InChIKey of 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine?
The InChIKey is DKZJKDMWIXZUNP-WEVVVXLNSA-N. The full InChI is InChI=1S/C35H62N2/c1-5-9-28-11-12-30(27-13-17-31(18-14-27)36-22-6-2)25-34(28)35-24-26(8-4)10-21-33(35)29-15-19-32(20-16-29)37-23-7-3/h5,8-9,26-37H,4,6-7,10-25H2,1-3H3/b9-5+.
What are the key properties of 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine?
4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine has a molecular weight of 510.90 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-ethenyl-2-[4-(propylamino)cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enyl]cyclohexyl]-N-propylcyclohexan-1-amine is sourced from PubChem (CID 144806032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).