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

C47H92N4O2 — CID 155602039

IUPAC1-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
SMILESCCCCC/C=C\C/C=C/CCCCCCCCN(CCCCCN(CCCCCCCC/C=C/C/C=C/CCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C47H92N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-50(44-46(52)42-48)40-36-33-37-41-51(45-47(53)43-49)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-47,52-53H,3-10,15-16,21-45,48-49H2,1-2H3/b13-11-,14-12+,19-17+,20-18+
InChIKeyMZPZPLFPZDTBDS-KCOASDAESA-N
MW745.28 g/mol
LogP11.03
Rot. Bonds42

About 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

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 (PubChem CID 155602039) has the molecular formula C47H92N4O2 and a molecular weight of 745.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID155602039
Molecular FormulaC47H92N4O2
Molecular Weight745.28 g/mol
Exact Mass744.72
IUPAC Name1-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
SMILESCCCCC/C=C\C/C=C/CCCCCCCCN(CCCCCN(CCCCCCCC/C=C/C/C=C/CCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C47H92N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-50(44-46(52)42-48)40-36-33-37-41-51(45-47(53)43-49)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-47,52-53H,3-10,15-16,21-45,48-49H2,1-2H3/b13-11-,14-12+,19-17+,20-18+
InChIKeyMZPZPLFPZDTBDS-KCOASDAESA-N
XLogP11.03
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.28
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
(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
1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol
CID 155762785
1-amino-3-[[(3-amino-2-hydroxypropyl)-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-8-yl]amino]methyl-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]propan-2-ol
CID 161346936
(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428726
N'-[2-[(3-amino-2-methylpropyl)-[(Z)-octadec-9-enyl]amino]ethyl]-2-methyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 59645540
N'-[2-[(3-amino-2-methylpropyl)-[(E)-nonadec-9-enyl]amino]ethyl]-2-methyl-N'-[(E)-nonadec-9-enyl]propane-1,3-diamine
CID 89206135
(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 155441245
3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
CID 101275334
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC/C=C\C/C=C/CCCCCCCCN(CCCCCN(CCCCCCCC/C=C/C/C=C/CCCCC)CC(O)CN)CC(O)CN.
What is the InChIKey of 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?
The InChIKey is MZPZPLFPZDTBDS-KCOASDAESA-N. The full InChI is InChI=1S/C47H92N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-50(44-46(52)42-48)40-36-33-37-41-51(45-47(53)43-49)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-47,52-53H,3-10,15-16,21-45,48-49H2,1-2H3/b13-11-,14-12+,19-17+,20-18+.
What are the key properties of 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?
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 has a molecular weight of 745.28 g/mol, XLogP of 11.03, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155602039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).