[2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C30H56NO6P — CID 10099275

IUPAC[2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC(CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1
InChIInChI=1S/C30H56NO6P/c1-6-7-8-9-10-14-19-28(29-21-16-13-17-22-29)20-15-11-12-18-24-35-26-30(34-5)27-37-38(32,33)36-25-23-31(2,3)4/h13,16-17,21-22,28,30H,6-12,14-15,18-20,23-27H2,1-5H3
InChIKeyHQZCYPBTPAMAAJ-UHFFFAOYSA-N
MW557.75 g/mol
LogP6.71
Rot. Bonds25

About [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10099275) has the molecular formula C30H56NO6P and a molecular weight of 557.75 g/mol. Its IUPAC name is [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10099275
Molecular FormulaC30H56NO6P
Molecular Weight557.75 g/mol
Exact Mass557.38
IUPAC Name[2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC(CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1
InChIInChI=1S/C30H56NO6P/c1-6-7-8-9-10-14-19-28(29-21-16-13-17-22-29)20-15-11-12-18-24-35-26-30(34-5)27-37-38(32,33)36-25-23-31(2,3)4/h13,16-17,21-22,28,30H,6-12,14-15,18-20,23-27H2,1-5H3
InChIKeyHQZCYPBTPAMAAJ-UHFFFAOYSA-N
XLogP6.71
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 56.71
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 [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10099275) is [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC(CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC)c1ccccc1.
What is the InChIKey of [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HQZCYPBTPAMAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56NO6P/c1-6-7-8-9-10-14-19-28(29-21-16-13-17-22-29)20-15-11-12-18-24-35-26-30(34-5)27-37-38(32,33)36-25-23-31(2,3)4/h13,16-17,21-22,28,30H,6-12,14-15,18-20,23-27H2,1-5H3.
What are the key properties of [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 557.75 g/mol, XLogP of 6.71, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(7-phenylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10099275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).