[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H117N2O6P — CID 138136695

IUPAC[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCC
InChIInChI=1S/C58H117N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-17-15-13-11-9-7-2/h27-28,56-57,61H,6-26,29-55H2,1-5H3,(H-,59,62,63,64)/b28-27-
InChIKeyCMYQVDPIEAOVJW-DQSJHHFOSA-N
MW969.56 g/mol
LogP17.19
Rot. Bonds55

About [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138136695) has the molecular formula C58H117N2O6P and a molecular weight of 969.56 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138136695
Molecular FormulaC58H117N2O6P
Molecular Weight969.56 g/mol
Exact Mass968.86
IUPAC Name[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCC
InChIInChI=1S/C58H117N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-17-15-13-11-9-7-2/h27-28,56-57,61H,6-26,29-55H2,1-5H3,(H-,59,62,63,64)/b28-27-
InChIKeyCMYQVDPIEAOVJW-DQSJHHFOSA-N
XLogP17.19
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.56
LogP ≤ 517.19
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'}

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Related Compounds

[(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
[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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138136695) is [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CMYQVDPIEAOVJW-DQSJHHFOSA-N. The full InChI is InChI=1S/C58H117N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-17-15-13-11-9-7-2/h27-28,56-57,61H,6-26,29-55H2,1-5H3,(H-,59,62,63,64)/b28-27-.
What are the key properties of [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 969.56 g/mol, XLogP of 17.19, 55 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138136695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).