2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate

C35H70NO8P — CID 176746524

IUPAC2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C35H70NO8P/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-35(38)44-33(31-43-45(39,40)42-29-28-36)30-41-34(37)26-23-20-17-15-14-16-19-22-25-32(3)5-2/h32-33H,4-31,36H2,1-3H3,(H,39,40)/t32?,33-/m0/s1
InChIKeyRBICKGUWCUZTKU-OBOZPERJSA-N
MW663.92 g/mol
LogP8.22
Rot. Bonds34

About 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate

2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate (PubChem CID 176746524) has the molecular formula C35H70NO8P and a molecular weight of 663.92 g/mol. Its IUPAC name is 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
PubChem CID176746524
Molecular FormulaC35H70NO8P
Molecular Weight663.92 g/mol
Exact Mass663.48
IUPAC Name2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C35H70NO8P/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-35(38)44-33(31-43-45(39,40)42-29-28-36)30-41-34(37)26-23-20-17-15-14-16-19-22-25-32(3)5-2/h32-33H,4-31,36H2,1-3H3,(H,39,40)/t32?,33-/m0/s1
InChIKeyRBICKGUWCUZTKU-OBOZPERJSA-N
XLogP8.22
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.92
LogP ≤ 58.22
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-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172897709
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(8Z,11Z)-octadeca-8,11-dienoyl]oxypropyl] phosphate
CID 6473726
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2-azaniumylethyl (2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl) phosphate
CID 75228680
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-icosa-5,8,11,14-tetraenoyloxypropyl] phosphate
CID 171154154
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
The IUPAC name of 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate (CID 176746524) is 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate is CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)([O-])OCC[NH3+].
What is the InChIKey of 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
The InChIKey is RBICKGUWCUZTKU-OBOZPERJSA-N. The full InChI is InChI=1S/C35H70NO8P/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-35(38)44-33(31-43-45(39,40)42-29-28-36)30-41-34(37)26-23-20-17-15-14-16-19-22-25-32(3)5-2/h32-33H,4-31,36H2,1-3H3,(H,39,40)/t32?,33-/m0/s1.
What are the key properties of 2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate?
2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate has a molecular weight of 663.92 g/mol, XLogP of 8.22, 34 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-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate is sourced from PubChem (CID 176746524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).