3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride

C39H78ClNO — CID 175960878

IUPAC3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCO)CCCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C39H77NO.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(38-35-39-41)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,41H,3-16,21-39H2,1-2H3;1H/b19-17-,20-18-;
InChIKeyLYIXPDUUJRWMMI-AWLASTDMSA-N
MW612.51 g/mol
LogP13.17
Rot. Bonds35

About 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride

3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride (PubChem CID 175960878) has the molecular formula C39H78ClNO and a molecular weight of 612.51 g/mol. Its IUPAC name is 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
PubChem CID175960878
Molecular FormulaC39H78ClNO
Molecular Weight612.51 g/mol
Exact Mass611.58
IUPAC Name3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCO)CCCCCCCC/C=C\CCCCCCCC.Cl
InChIInChI=1S/C39H77NO.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(38-35-39-41)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,41H,3-16,21-39H2,1-2H3;1H/b19-17-,20-18-;
InChIKeyLYIXPDUUJRWMMI-AWLASTDMSA-N
XLogP13.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride 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-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
CID 173340696
3-[decyl(propyl)amino]propan-1-ol
CID 13122229
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
octadec-9-en-1-ol
CID 8927
hexacos-17-en-1-ol
CID 139697197
(E)-heptadec-7-en-1-ol
CID 19790013
(5Z,11Z)-icosa-5,11-dien-1-ol
CID 51353972

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride?
The IUPAC name of 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride (CID 175960878) is 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride is CCCCCCCC/C=C\CCCCCCCCN(CCCO)CCCCCCCC/C=C\CCCCCCCC.Cl.
What is the InChIKey of 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride?
The InChIKey is LYIXPDUUJRWMMI-AWLASTDMSA-N. The full InChI is InChI=1S/C39H77NO.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(38-35-39-41)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,41H,3-16,21-39H2,1-2H3;1H/b19-17-,20-18-;.
What are the key properties of 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride?
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride has a molecular weight of 612.51 g/mol, XLogP of 13.17, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride is sourced from PubChem (CID 175960878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).