[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H87N2O6P — CID 138275660

IUPAC[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,42-43,47H,6-14,16,18,20,22-41H2,1-5H3,(H-,45,48,49,50)/b17-15-,21-19-
InChIKeyUVMAQUOWIPZWLW-LULCYLHXSA-N
MW771.16 g/mol
LogP11.51
Rot. Bonds40

About [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138275660) has the molecular formula C44H87N2O6P and a molecular weight of 771.16 g/mol. Its IUPAC name is [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138275660
Molecular FormulaC44H87N2O6P
Molecular Weight771.16 g/mol
Exact Mass770.63
IUPAC Name[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,42-43,47H,6-14,16,18,20,22-41H2,1-5H3,(H-,45,48,49,50)/b17-15-,21-19-
InChIKeyUVMAQUOWIPZWLW-LULCYLHXSA-N
XLogP11.51
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.16
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138245702
[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138123417
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280684
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]heptacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138201700
[(E,2S,3R)-3-hydroxy-2-(nonadecanoylamino)icos-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134758133
[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726742
[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
[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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138275660) is [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UVMAQUOWIPZWLW-LULCYLHXSA-N. The full InChI is InChI=1S/C44H87N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,42-43,47H,6-14,16,18,20,22-41H2,1-5H3,(H-,45,48,49,50)/b17-15-,21-19-.
What are the key properties of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 771.16 g/mol, XLogP of 11.51, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138275660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).