sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H95N2NaO6P+ — CID 59539959

IUPACsodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C47H95N2O6P.Na/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2;/h12,14,45-46,50H,6-11,13,15-44H2,1-5H3,(H-,48,51,52,53);/q;+1/b14-12-;
InChIKeyAOTNQOWJNVGGHU-CTMPBGLUSA-N
MW838.25 g/mol
LogP9.90
Rot. Bonds44

About sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59539959) has the molecular formula C47H95N2NaO6P+ and a molecular weight of 838.25 g/mol. Its IUPAC name is sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Namesodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID59539959
Molecular FormulaC47H95N2NaO6P+
Molecular Weight838.25 g/mol
Exact Mass837.68
IUPAC Namesodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC.[Na+]
InChIInChI=1S/C47H95N2O6P.Na/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2;/h12,14,45-46,50H,6-11,13,15-44H2,1-5H3,(H-,48,51,52,53);/q;+1/b14-12-;
InChIKeyAOTNQOWJNVGGHU-CTMPBGLUSA-N
XLogP9.90
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.25
LogP ≤ 59.90
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 sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138313509
[3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138211222
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]tetracosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138226008
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138136695
[(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
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)tetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750202

Frequently Asked Questions

What is the IUPAC name of sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 59539959) is sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC.[Na+].
What is the InChIKey of sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AOTNQOWJNVGGHU-CTMPBGLUSA-N. The full InChI is InChI=1S/C47H95N2O6P.Na/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2;/h12,14,45-46,50H,6-11,13,15-44H2,1-5H3,(H-,48,51,52,53);/q;+1/b14-12-;.
What are the key properties of sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 838.25 g/mol, XLogP of 9.90, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-hydroxy-2-[[(Z)-tetracos-19-enoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).