dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium

C31H67N2O5PS — CID 139603274

IUPACdimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium
SMILESCCCCCCCCCCCCSCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COP(=O)([O-])OC
InChIInChI=1S/C29H60N2OS.C2H7O4P/c1-5-6-7-8-9-10-12-15-18-21-27-33-28-22-19-16-13-11-14-17-20-24-29(32)30-25-23-26-31(2,3)4;1-5-7(3,4)6-2/h5-28H2,1-4H3;1-2H3,(H,3,4)
InChIKeyXVUDFPXQZRAVOX-UHFFFAOYSA-N
MW610.93 g/mol
LogP8.11
Rot. Bonds28

About dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium

dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium (PubChem CID 139603274) has the molecular formula C31H67N2O5PS and a molecular weight of 610.93 g/mol. Its IUPAC name is dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium.

Molecular Properties

Compound Namedimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium
PubChem CID139603274
Molecular FormulaC31H67N2O5PS
Molecular Weight610.93 g/mol
Exact Mass610.45
IUPAC Namedimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium
SMILESCCCCCCCCCCCCSCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COP(=O)([O-])OC
InChIInChI=1S/C29H60N2OS.C2H7O4P/c1-5-6-7-8-9-10-12-15-18-21-27-33-28-22-19-16-13-11-14-17-20-24-29(32)30-25-23-26-31(2,3)4;1-5-7(3,4)6-2/h5-28H2,1-4H3;1-2H3,(H,3,4)
InChIKeyXVUDFPXQZRAVOX-UHFFFAOYSA-N
XLogP8.11
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
CID 139603286
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
CID 159381192
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
N-(3-ethylsulfanylpropyl)octadecanamide
CID 140994811
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium?
The IUPAC name of dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium (CID 139603274) is dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium.
What is the SMILES notation for dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium?
The canonical SMILES for dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium is CCCCCCCCCCCCSCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.COP(=O)([O-])OC.
What is the InChIKey of dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium?
The InChIKey is XVUDFPXQZRAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2OS.C2H7O4P/c1-5-6-7-8-9-10-12-15-18-21-27-33-28-22-19-16-13-11-14-17-20-24-29(32)30-25-23-26-31(2,3)4;1-5-7(3,4)6-2/h5-28H2,1-4H3;1-2H3,(H,3,4).
What are the key properties of dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium?
dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium has a molecular weight of 610.93 g/mol, XLogP of 8.11, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium is sourced from PubChem (CID 139603274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).