(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine

C39H77N — CID 146653047

IUPAC(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCCCCNCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H77N/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-39H2,1-2H3/b19-17-,20-18-
InChIKeyYZWRZHARWXPEKT-CLFAGFIQSA-N
MW560.05 g/mol
LogP13.82
Rot. Bonds35

About (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine

(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine (PubChem CID 146653047) has the molecular formula C39H77N and a molecular weight of 560.05 g/mol. Its IUPAC name is (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
PubChem CID146653047
Molecular FormulaC39H77N
Molecular Weight560.05 g/mol
Exact Mass559.61
IUPAC Name(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCCCCNCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H77N/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-39H2,1-2H3/b19-17-,20-18-
InChIKeyYZWRZHARWXPEKT-CLFAGFIQSA-N
XLogP13.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 513.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
(Z)-N-propyltridec-4-en-1-amine
CID 174276526
N-octadec-17-enyloctadec-9-en-1-amine
CID 123898051
N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
[[(Z)-octadec-9-enyl]amino]methanol
CID 143220768
3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
CID 134205305
N'-octadeca-9,12-dienyloctadecane-1,18-diamine
CID 91564749
nonacos-6-ene
CID 25200821
tetratriacont-8-ene
CID 123670593

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine?
The IUPAC name of (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine (CID 146653047) is (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine.
What is the SMILES notation for (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine?
The canonical SMILES for (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine is CCCCCCCC/C=C\CCCCCCCCCCCNCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine?
The InChIKey is YZWRZHARWXPEKT-CLFAGFIQSA-N. The full InChI is InChI=1S/C39H77N/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-39H2,1-2H3/b19-17-,20-18-.
What are the key properties of (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine?
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine has a molecular weight of 560.05 g/mol, XLogP of 13.82, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine is sourced from PubChem (CID 146653047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).