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

C43H83N2O6P — CID 138134965

IUPAC[(4E,8E,12E)-2-(henicosanoylamino)-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)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-19-17-15-13-11-9-7-2/h13,15,26,28,34,36,41-42,46H,6-12,14,16-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b15-13+,28-26+,36-34+
InChIKeyCHKWISGYFUHNRN-KUWMMSPNSA-N
MW755.12 g/mol
LogP10.89
Rot. Bonds38

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

[(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138134965) has the molecular formula C43H83N2O6P and a molecular weight of 755.12 g/mol. Its IUPAC name is [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138134965
Molecular FormulaC43H83N2O6P
Molecular Weight755.12 g/mol
Exact Mass754.60
IUPAC Name[(4E,8E,12E)-2-(henicosanoylamino)-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)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-19-17-15-13-11-9-7-2/h13,15,26,28,34,36,41-42,46H,6-12,14,16-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b15-13+,28-26+,36-34+
InChIKeyCHKWISGYFUHNRN-KUWMMSPNSA-N
XLogP10.89
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.12
LogP ≤ 510.89
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-(hexatriacontanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138186552
[(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-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138134965) is [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E,12E)-2-(henicosanoylamino)-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)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CHKWISGYFUHNRN-KUWMMSPNSA-N. The full InChI is InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-19-17-15-13-11-9-7-2/h13,15,26,28,34,36,41-42,46H,6-12,14,16-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b15-13+,28-26+,36-34+.
What are the key properties of [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 755.12 g/mol, XLogP of 10.89, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxyheptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138134965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).