2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate

C35H70NO8P — CID 176746519

IUPAC2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate
SMILESCC(C)CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C35H70NO8P/c1-31(2)23-19-15-11-7-6-8-13-17-21-25-34(38)44-32(30-43-45(39,40)42-28-27-36)29-41-33(37)24-20-16-12-9-10-14-18-22-26-35(3,4)5/h31-32H,6-30,36H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyXCOCRBHGFQBAEH-YTTGMZPUSA-N
MW663.92 g/mol
LogP8.08
Rot. Bonds31

About 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate

2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate (PubChem CID 176746519) has the molecular formula C35H70NO8P and a molecular weight of 663.92 g/mol. Its IUPAC name is 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate
PubChem CID176746519
Molecular FormulaC35H70NO8P
Molecular Weight663.92 g/mol
Exact Mass663.48
IUPAC Name2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate
SMILESCC(C)CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C35H70NO8P/c1-31(2)23-19-15-11-7-6-8-13-17-21-25-34(38)44-32(30-43-45(39,40)42-28-27-36)29-41-33(37)24-20-16-12-9-10-14-18-22-26-35(3,4)5/h31-32H,6-30,36H2,1-5H3,(H,39,40)/t32-/m0/s1
InChIKeyXCOCRBHGFQBAEH-YTTGMZPUSA-N
XLogP8.08
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] phosphate
CID 176746411
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 176746524
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
2-(tert-butylamino)ethyl [2-(12,12-dimethyltridecanoyloxy)-3-hexadecanoyloxypropyl] phosphate
CID 170672613
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(8Z,11Z)-octadeca-8,11-dienoyl]oxypropyl] phosphate
CID 6473726
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
[(2R)-3-(17-methyloctadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131818208

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate?
The IUPAC name of 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate (CID 176746519) is 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate is CC(C)CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)(C)C)COP(=O)([O-])OCC[NH3+].
What is the InChIKey of 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate?
The InChIKey is XCOCRBHGFQBAEH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H70NO8P/c1-31(2)23-19-15-11-7-6-8-13-17-21-25-34(38)44-32(30-43-45(39,40)42-28-27-36)29-41-33(37)24-20-16-12-9-10-14-18-22-26-35(3,4)5/h31-32H,6-30,36H2,1-5H3,(H,39,40)/t32-/m0/s1.
What are the key properties of 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate?
2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate has a molecular weight of 663.92 g/mol, XLogP of 8.08, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate is sourced from PubChem (CID 176746519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).