1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate

C15H26NO4P — CID 3040939

IUPAC1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate
SMILESCCC(OP(=O)([O-])OCCC[N+](C)(C)C)c1ccccc1
InChIInChI=1S/C15H26NO4P/c1-5-15(14-10-7-6-8-11-14)20-21(17,18)19-13-9-12-16(2,3)4/h6-8,10-11,15H,5,9,12-13H2,1-4H3
InChIKeyRWNVGCDSHRAMBZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.74
Rot. Bonds9

About 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate

1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate (PubChem CID 3040939) has the molecular formula C15H26NO4P and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate.

Molecular Properties

Compound Name1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate
PubChem CID3040939
Molecular FormulaC15H26NO4P
Molecular Weight315.35 g/mol
Exact Mass315.16
IUPAC Name1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate
SMILESCCC(OP(=O)([O-])OCCC[N+](C)(C)C)c1ccccc1
InChIInChI=1S/C15H26NO4P/c1-5-15(14-10-7-6-8-11-14)20-21(17,18)19-13-9-12-16(2,3)4/h6-8,10-11,15H,5,9,12-13H2,1-4H3
InChIKeyRWNVGCDSHRAMBZ-UHFFFAOYSA-N
XLogP2.74
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate?
The IUPAC name of 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate (CID 3040939) is 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate.
What is the SMILES notation for 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate?
The canonical SMILES for 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate is CCC(OP(=O)([O-])OCCC[N+](C)(C)C)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate?
The InChIKey is RWNVGCDSHRAMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26NO4P/c1-5-15(14-10-7-6-8-11-14)20-21(17,18)19-13-9-12-16(2,3)4/h6-8,10-11,15H,5,9,12-13H2,1-4H3.
What are the key properties of 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate?
1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate has a molecular weight of 315.35 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 3-(trimethylazaniumyl)propyl phosphate is sourced from PubChem (CID 3040939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).