3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol

C39H73NO2 — CID 76710397

IUPAC3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
SMILESCCCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CC(O)CO
InChIInChI=1S/C39H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(37-39(42)38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39,41-42H,3-10,15-16,21-38H2,1-2H3
InChIKeyBVZVICBYYOYVEP-UHFFFAOYSA-N
MW588.02 g/mol
LogP11.27
Rot. Bonds33

About 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol

3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol (PubChem CID 76710397) has the molecular formula C39H73NO2 and a molecular weight of 588.02 g/mol. Its IUPAC name is 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
PubChem CID76710397
Molecular FormulaC39H73NO2
Molecular Weight588.02 g/mol
Exact Mass587.56
IUPAC Name3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
SMILESCCCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CC(O)CO
InChIInChI=1S/C39H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(37-39(42)38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39,41-42H,3-10,15-16,21-38H2,1-2H3
InChIKeyBVZVICBYYOYVEP-UHFFFAOYSA-N
XLogP11.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.02
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
CID 101275334
1-amino-3-[5-[(3-amino-2-hydroxypropyl)-[(9E,12E)-octadeca-9,12-dienyl]amino]pentyl-[(9E,12Z)-octadeca-9,12-dienyl]amino]propan-2-ol
CID 155602039
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428726
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
N-(2,3-dihydroxypropyl)-2-hydroxy-N-octadeca-9,12-dienylpropanamide
CID 91520523
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
(11Z)-1-amino-4-[2-[3-[(3-amino-2-hydroxypropyl)-[(10Z)-hexadeca-7,10-dienyl]amino]propyl-[(7Z)-hexadeca-7,10-dienyl]amino]ethyl]icosa-11,14-dien-2-ol
CID 166846178
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099

Frequently Asked Questions

What is the IUPAC name of 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol?
The IUPAC name of 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol (CID 76710397) is 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol is CCCCCC=CCC=CCCCCCCCCN(CCCCCCCCC=CCC=CCCCCC)CC(O)CO.
What is the InChIKey of 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol?
The InChIKey is BVZVICBYYOYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(37-39(42)38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39,41-42H,3-10,15-16,21-38H2,1-2H3.
What are the key properties of 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol?
3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol has a molecular weight of 588.02 g/mol, XLogP of 11.27, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol is sourced from PubChem (CID 76710397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).