[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H113N2O6P — CID 138186552

IUPAC[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-19-17-15-13-11-9-7-2/h13,15,41,43,49,51,56-57,61H,6-12,14,16-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b15-13+,43-41+,51-49+
InChIKeyJLTIQVZOOFAYHN-XNXOZSMGSA-N
MW965.52 g/mol
LogP16.74
Rot. Bonds53

About [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138186552) has the molecular formula C58H113N2O6P and a molecular weight of 965.52 g/mol. Its IUPAC name is [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138186552
Molecular FormulaC58H113N2O6P
Molecular Weight965.52 g/mol
Exact Mass964.83
IUPAC Name[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-19-17-15-13-11-9-7-2/h13,15,41,43,49,51,56-57,61H,6-12,14,16-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b15-13+,43-41+,51-49+
InChIKeyJLTIQVZOOFAYHN-XNXOZSMGSA-N
XLogP16.74
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.52
LogP ≤ 516.74
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

[(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138134965
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138181254
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-8-enoyl]amino]nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138254790
[(4E,8E,12E)-3-hydroxy-2-(octatriacontanoylamino)nonadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138211455
[(2S,3R,4E,8E)-2-[[(E)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134782718
[(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138169121
[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220329
[(2S,3R,4E,8E)-2-(docosanoylamino)-3-hydroxyhexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134722885
[(2S,3R,4E,8E)-2-(heptadecanoylamino)-3-hydroxyheptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134756322
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138306188
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-nonacos-14-enoyl]amino]nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138266062
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285208

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138186552) is [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JLTIQVZOOFAYHN-XNXOZSMGSA-N. The full InChI is InChI=1S/C58H113N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-19-17-15-13-11-9-7-2/h13,15,41,43,49,51,56-57,61H,6-12,14,16-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b15-13+,43-41+,51-49+.
What are the key properties of [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 965.52 g/mol, XLogP of 16.74, 53 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138186552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).