1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol

C29H58N4O2 — CID 155762785

IUPAC1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol
SMILESCC/C=C\C/C=C\C/C=C/CCCCCCCCN(CCCCN(C)CC(O)CN)CC(O)CN
InChIInChI=1S/C29H58N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(27-29(35)25-31)23-20-19-21-32(2)26-28(34)24-30/h4-5,7-8,10-11,28-29,34-35H,3,6,9,12-27,30-31H2,1-2H3/b5-4-,8-7-,11-10+
InChIKeyHAKCKARXUSXDRF-OZENSHFISA-N
MW494.81 g/mol
LogP4.23
Rot. Bonds25

About 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol

1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol (PubChem CID 155762785) has the molecular formula C29H58N4O2 and a molecular weight of 494.81 g/mol. Its IUPAC name is 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol
PubChem CID155762785
Molecular FormulaC29H58N4O2
Molecular Weight494.81 g/mol
Exact Mass494.46
IUPAC Name1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol
SMILESCC/C=C\C/C=C\C/C=C/CCCCCCCCN(CCCCN(C)CC(O)CN)CC(O)CN
InChIInChI=1S/C29H58N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(27-29(35)25-31)23-20-19-21-32(2)26-28(34)24-30/h4-5,7-8,10-11,28-29,34-35H,3,6,9,12-27,30-31H2,1-2H3/b5-4-,8-7-,11-10+
InChIKeyHAKCKARXUSXDRF-OZENSHFISA-N
XLogP4.23
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.81
LogP ≤ 54.23
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-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol with MolForge

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Related Compounds

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
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
(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
3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
(4Z,7Z,10Z)-1-[4-hydroxybutyl-[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]amino]trideca-4,7,10-trien-2-ol
CID 171428782
methane;N-methyl-N,N',N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]methanediamine
CID 176570747
(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428726
(E)-N,N-dipropylundec-8-en-1-amine
CID 22171945
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

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol (CID 155762785) is 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol is CC/C=C\C/C=C\C/C=C/CCCCCCCCN(CCCCN(C)CC(O)CN)CC(O)CN.
What is the InChIKey of 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol?
The InChIKey is HAKCKARXUSXDRF-OZENSHFISA-N. The full InChI is InChI=1S/C29H58N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33(27-29(35)25-31)23-20-19-21-32(2)26-28(34)24-30/h4-5,7-8,10-11,28-29,34-35H,3,6,9,12-27,30-31H2,1-2H3/b5-4-,8-7-,11-10+.
What are the key properties of 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol?
1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol has a molecular weight of 494.81 g/mol, XLogP of 4.23, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol is sourced from PubChem (CID 155762785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).