[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H83N2O6P — CID 134726742

IUPAC[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,39-40,44H,6-18,20,22-38H2,1-5H3,(H-,42,45,46,47)/b21-19+/t39-,40+/m0/s1
InChIKeyDHXIATSMQUTWFG-WNGZQUGVSA-N
MW731.10 g/mol
LogP10.56
Rot. Bonds38

About [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134726742) has the molecular formula C41H83N2O6P and a molecular weight of 731.10 g/mol. Its IUPAC name is [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134726742
Molecular FormulaC41H83N2O6P
Molecular Weight731.10 g/mol
Exact Mass730.60
IUPAC Name[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,39-40,44H,6-18,20,22-38H2,1-5H3,(H-,42,45,46,47)/b21-19+/t39-,40+/m0/s1
InChIKeyDHXIATSMQUTWFG-WNGZQUGVSA-N
XLogP10.56
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.10
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138134457
[3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285237
[(E,2S,3R)-2-(docosanoylamino)-3-hydroxydocos-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732747
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218151
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138121674
[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138223472
[3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280183
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)tetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750202
[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53481362
[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764456
[3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164505201
[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)pentadec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761645

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134726742) is [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is DHXIATSMQUTWFG-WNGZQUGVSA-N. The full InChI is InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,39-40,44H,6-18,20,22-38H2,1-5H3,(H-,42,45,46,47)/b21-19+/t39-,40+/m0/s1.
What are the key properties of [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 731.10 g/mol, XLogP of 10.56, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134726742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).