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

C43H80N4O2 — CID 161346936

IUPAC1-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
SMILESCC/C=C\C/C=C\C/C=C\C(CCCCCCC)N(CC(O)CN)CN(CCCCCCCC/C=C/C/C=C\C/C=C\CC)CC(O)CN
InChIInChI=1S/C43H80N4O2/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-26-29-32-35-46(38-42(48)36-44)40-47(39-43(49)37-45)41(33-30-27-12-9-6-3)34-31-28-25-16-14-11-8-5-2/h7-8,10-11,15-17,19-20,25,31,34,41-43,48-49H,4-6,9,12-14,18,21-24,26-30,32-33,35-40,44-45H2,1-3H3/b10-7-,11-8-,17-15-,20-19+,25-16-,34-31-
InChIKeyVNKVHKPNRHROMA-TUIIXLEXSA-N
MW685.14 g/mol
LogP9.36
Rot. Bonds35

About 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

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 (PubChem CID 161346936) has the molecular formula C43H80N4O2 and a molecular weight of 685.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161346936
Molecular FormulaC43H80N4O2
Molecular Weight685.14 g/mol
Exact Mass684.63
IUPAC Name1-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
SMILESCC/C=C\C/C=C\C/C=C\C(CCCCCCC)N(CC(O)CN)CN(CCCCCCCC/C=C/C/C=C\C/C=C\CC)CC(O)CN
InChIInChI=1S/C43H80N4O2/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-26-29-32-35-46(38-42(48)36-44)40-47(39-43(49)37-45)41(33-30-27-12-9-6-3)34-31-28-25-16-14-11-8-5-2/h7-8,10-11,15-17,19-20,25,31,34,41-43,48-49H,4-6,9,12-14,18,21-24,26-30,32-33,35-40,44-45H2,1-3H3/b10-7-,11-8-,17-15-,20-19+,25-16-,34-31-
InChIKeyVNKVHKPNRHROMA-TUIIXLEXSA-N
XLogP9.36
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.14
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

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-[4-[(3-amino-2-hydroxypropyl)-[(9E,12Z,15Z)-octadeca-9,12,15-trienyl]amino]butyl-methylamino]propan-2-ol
CID 155762785
(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
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
CID 171428726
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
henicosa-3,6-diene
CID 72727393
hexadeca-3,6,9-triene
CID 56627141
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
3-[2,3-dihydroxypropyl-[(E)-undec-4-enyl]amino]propane-1,2-diol
CID 101275334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\C/C=C\C/C=C\C(CCCCCCC)N(CC(O)CN)CN(CCCCCCCC/C=C/C/C=C\C/C=C\CC)CC(O)CN.
What is the InChIKey of 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?
The InChIKey is VNKVHKPNRHROMA-TUIIXLEXSA-N. The full InChI is InChI=1S/C43H80N4O2/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-26-29-32-35-46(38-42(48)36-44)40-47(39-43(49)37-45)41(33-30-27-12-9-6-3)34-31-28-25-16-14-11-8-5-2/h7-8,10-11,15-17,19-20,25,31,34,41-43,48-49H,4-6,9,12-14,18,21-24,26-30,32-33,35-40,44-45H2,1-3H3/b10-7-,11-8-,17-15-,20-19+,25-16-,34-31-.
What are the key properties of 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?
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 has a molecular weight of 685.14 g/mol, XLogP of 9.36, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161346936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).