tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate

C63H126N3O7P — CID 174779295

IUPACtris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C21H42NO.H3O4P/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;1-5(2,3)4/h3*12-13H,5-11,14-20H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3/b3*13-12-;
InChIKeyJHZZLMSCCWQCJD-RYWMWVRLSA-K
MW1068.69 g/mol
LogP15.95
Rot. Bonds45

About tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate

tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate (PubChem CID 174779295) has the molecular formula C63H126N3O7P and a molecular weight of 1068.69 g/mol. Its IUPAC name is tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate.

Molecular Properties

Compound Nametris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
PubChem CID174779295
Molecular FormulaC63H126N3O7P
Molecular Weight1068.69 g/mol
Exact Mass1067.93
IUPAC Nametris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C21H42NO.H3O4P/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;1-5(2,3)4/h3*12-13H,5-11,14-20H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3/b3*13-12-;
InChIKeyJHZZLMSCCWQCJD-RYWMWVRLSA-K
XLogP15.95
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.69
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
[dimethyl(octadec-9-enoyl)azaniumyl] ethyl phosphate
CID 173334178
dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
dipotassium;(Z)-octadec-9-enoic acid;oxalate
CID 173439373
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
CID 174537940
(E)-triacont-15-ene-8,23-dione
CID 11849500
di(octadec-9-enoyl)phosphinic acid
CID 173143631

Frequently Asked Questions

What is the IUPAC name of tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate?
The IUPAC name of tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate (CID 174779295) is tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate.
What is the SMILES notation for tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate?
The canonical SMILES for tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C.O=P([O-])([O-])[O-].
What is the InChIKey of tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate?
The InChIKey is JHZZLMSCCWQCJD-RYWMWVRLSA-K. The full InChI is InChI=1S/3C21H42NO.H3O4P/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;1-5(2,3)4/h3*12-13H,5-11,14-20H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3/b3*13-12-;.
What are the key properties of tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate?
tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate has a molecular weight of 1068.69 g/mol, XLogP of 15.95, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate is sourced from PubChem (CID 174779295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).