N'-octadeca-9,12-dienyloctadecane-1,18-diamine

C36H72N2 — CID 91564749

IUPACN'-octadeca-9,12-dienyloctadecane-1,18-diamine
SMILESCCCCCC=CCC=CCCCCCCCCNCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C36H72N2/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-32-35-38-36-33-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-34-37/h6-7,9-10,38H,2-5,8,11-37H2,1H3
InChIKeyAZQJSTIPZGXUGE-UHFFFAOYSA-N
MW532.99 g/mol
LogP11.59
Rot. Bonds33

About N'-octadeca-9,12-dienyloctadecane-1,18-diamine

N'-octadeca-9,12-dienyloctadecane-1,18-diamine (PubChem CID 91564749) has the molecular formula C36H72N2 and a molecular weight of 532.99 g/mol. Its IUPAC name is N'-octadeca-9,12-dienyloctadecane-1,18-diamine.

Molecular Properties

Compound NameN'-octadeca-9,12-dienyloctadecane-1,18-diamine
PubChem CID91564749
Molecular FormulaC36H72N2
Molecular Weight532.99 g/mol
Exact Mass532.57
IUPAC NameN'-octadeca-9,12-dienyloctadecane-1,18-diamine
SMILESCCCCCC=CCC=CCCCCCCCCNCCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C36H72N2/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-32-35-38-36-33-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-34-37/h6-7,9-10,38H,2-5,8,11-37H2,1H3
InChIKeyAZQJSTIPZGXUGE-UHFFFAOYSA-N
XLogP11.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N'-[(E)-octadec-9-enyl]propane-1,3-diamine
CID 6365166
(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
(12E,15E)-henicosa-12,15-dien-1-amine
CID 139349324
(9E,12E)-octadeca-9,12-dien-1-amine
CID 6504752
N'-[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
CID 139771496
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
N'-oct-5-enylhexane-1,6-diamine
CID 90705008
hexatriacont-9-en-1-amine
CID 154086335
(Z)-hexacos-9-en-1-amine
CID 139899136

Frequently Asked Questions

What is the IUPAC name of N'-octadeca-9,12-dienyloctadecane-1,18-diamine?
The IUPAC name of N'-octadeca-9,12-dienyloctadecane-1,18-diamine (CID 91564749) is N'-octadeca-9,12-dienyloctadecane-1,18-diamine.
What is the SMILES notation for N'-octadeca-9,12-dienyloctadecane-1,18-diamine?
The canonical SMILES for N'-octadeca-9,12-dienyloctadecane-1,18-diamine is CCCCCC=CCC=CCCCCCCCCNCCCCCCCCCCCCCCCCCCN.
What is the InChIKey of N'-octadeca-9,12-dienyloctadecane-1,18-diamine?
The InChIKey is AZQJSTIPZGXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N2/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-26-29-32-35-38-36-33-30-27-24-21-18-15-12-11-13-16-19-22-25-28-31-34-37/h6-7,9-10,38H,2-5,8,11-37H2,1H3.
What are the key properties of N'-octadeca-9,12-dienyloctadecane-1,18-diamine?
N'-octadeca-9,12-dienyloctadecane-1,18-diamine has a molecular weight of 532.99 g/mol, XLogP of 11.59, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-octadeca-9,12-dienyloctadecane-1,18-diamine is sourced from PubChem (CID 91564749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).