2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H82N2O6P+ — CID 134720482

IUPAC2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19,24,26,39-40,44H,6-16,18,20-23,25,27-38H2,1-5H3,(H-,42,45,46,47)/p+1/b19-17+,26-24+/t39-,40+/m0/s1
InChIKeyBCZBHLGVWYJMIZ-JHEKJBCRSA-O
MW730.09 g/mol
LogP10.97
Rot. Bonds37

About 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134720482) has the molecular formula C41H82N2O6P+ and a molecular weight of 730.09 g/mol. Its IUPAC name is 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134720482
Molecular FormulaC41H82N2O6P+
Molecular Weight730.09 g/mol
Exact Mass729.59
IUPAC Name2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19,24,26,39-40,44H,6-16,18,20-23,25,27-38H2,1-5H3,(H-,42,45,46,47)/p+1/b19-17+,26-24+/t39-,40+/m0/s1
InChIKeyBCZBHLGVWYJMIZ-JHEKJBCRSA-O
XLogP10.97
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.09
LogP ≤ 510.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[[(E,2S,3R)-2-[[(E)-hexacos-17-enoyl]amino]-3-hydroxynonadec-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134765380
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]docos-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134756403
2-[[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytetradecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138271042
2-[[(E,2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134753573
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]tetracosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138271430
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138300825
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134727399
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138233145
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)hexadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719992
2-[[(2S,3R)-2-[[(E)-hexacos-17-enoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760256
2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138208179
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134779503

Frequently Asked Questions

What is the IUPAC name of 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134720482) is 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)CCCC/C=C/CCCCCCCCCCC.
What is the InChIKey of 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BCZBHLGVWYJMIZ-JHEKJBCRSA-O. The full InChI is InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19,24,26,39-40,44H,6-16,18,20-23,25,27-38H2,1-5H3,(H-,42,45,46,47)/p+1/b19-17+,26-24+/t39-,40+/m0/s1.
What are the key properties of 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 730.09 g/mol, XLogP of 10.97, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134720482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).