(3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate

C41H78NO6P — CID 14280945

IUPAC(3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCCCCCCCCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C41H78NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-30-35-45-38-41(46-37-40-32-27-26-28-33-40)39-48-49(43,44)47-36-31-25-22-19-17-20-23-29-34-42(2,3)4/h26-28,32-33,41H,5-25,29-31,34-39H2,1-4H3
InChIKeyGVXLUMXERWAHPU-UHFFFAOYSA-N
MW712.05 g/mol
LogP11.18
Rot. Bonds37

About (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate

(3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate (PubChem CID 14280945) has the molecular formula C41H78NO6P and a molecular weight of 712.05 g/mol. Its IUPAC name is (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate.

Molecular Properties

Compound Name(3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate
PubChem CID14280945
Molecular FormulaC41H78NO6P
Molecular Weight712.05 g/mol
Exact Mass711.56
IUPAC Name(3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCCCCCCCCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C41H78NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-30-35-45-38-41(46-37-40-32-27-26-28-33-40)39-48-49(43,44)47-36-31-25-22-19-17-20-23-29-34-42(2,3)4/h26-28,32-33,41H,5-25,29-31,34-39H2,1-4H3
InChIKeyGVXLUMXERWAHPU-UHFFFAOYSA-N
XLogP11.18
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.05
LogP ≤ 511.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate?
The IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate (CID 14280945) is (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate.
What is the SMILES notation for (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate?
The canonical SMILES for (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCCCCCCCCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate?
The InChIKey is GVXLUMXERWAHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-30-35-45-38-41(46-37-40-32-27-26-28-33-40)39-48-49(43,44)47-36-31-25-22-19-17-20-23-29-34-42(2,3)4/h26-28,32-33,41H,5-25,29-31,34-39H2,1-4H3.
What are the key properties of (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate?
(3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate has a molecular weight of 712.05 g/mol, XLogP of 11.18, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecoxy-2-phenylmethoxypropyl) 10-(trimethylazaniumyl)decyl phosphate is sourced from PubChem (CID 14280945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).