(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

C60H114N4O2 — CID 166846178

IUPAC(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
SMILESCCCCCC=CC/C=C\CCCCCCC(CCN(CCCCCC/C=C\CC=CCCCCC)CCCN(CCCCCCC=CC/C=C\CCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C60H114N4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47-58(54-59(65)55-61)48-53-63(49-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-46-52-64(57-60(66)56-62)50-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,58-60,65-66H,4-15,22-24,31-57,61-62H2,1-3H3/b19-16?,20-17?,21-18-,28-25-,29-26-,30-27?
InChIKeyBEMXLXRETSSXCP-ZAURYQSXSA-N
MW923.60 g/mol
LogP15.51
Rot. Bonds52

About (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

(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 (PubChem CID 166846178) has the molecular formula C60H114N4O2 and a molecular weight of 923.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166846178
Molecular FormulaC60H114N4O2
Molecular Weight923.60 g/mol
Exact Mass922.89
IUPAC Name(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
SMILESCCCCCC=CC/C=C\CCCCCCC(CCN(CCCCCC/C=C\CC=CCCCCC)CCCN(CCCCCCC=CC/C=C\CCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C60H114N4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47-58(54-59(65)55-61)48-53-63(49-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-46-52-64(57-60(66)56-62)50-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,58-60,65-66H,4-15,22-24,31-57,61-62H2,1-3H3/b19-16?,20-17?,21-18-,28-25-,29-26-,30-27?
InChIKeyBEMXLXRETSSXCP-ZAURYQSXSA-N
XLogP15.51
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.60
LogP ≤ 515.51
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 (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 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-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
3-[bis(octadeca-9,12-dienyl)amino]propane-1,2-diol
CID 76710397
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
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
(9Z,12Z)-N-[(9Z,12Z)-heptadeca-9,12-dienyl]-N-propyloctadeca-9,12-dien-1-amine
CID 89212218
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC=CC/C=C\CCCCCCC(CCN(CCCCCC/C=C\CC=CCCCCC)CCCN(CCCCCCC=CC/C=C\CCCCC)CC(O)CN)CC(O)CN.
What is the InChIKey of (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?
The InChIKey is BEMXLXRETSSXCP-ZAURYQSXSA-N. The full InChI is InChI=1S/C60H114N4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47-58(54-59(65)55-61)48-53-63(49-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-46-52-64(57-60(66)56-62)50-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,58-60,65-66H,4-15,22-24,31-57,61-62H2,1-3H3/b19-16?,20-17?,21-18-,28-25-,29-26-,30-27?.
What are the key properties of (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?
(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 has a molecular weight of 923.60 g/mol, XLogP of 15.51, 52 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166846178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).