(2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C19H34NO6P — CID 44577658

IUPAC(2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCOC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C19H34NO6P/c1-5-6-13-24-19(16-23-15-18-10-8-7-9-11-18)17-26-27(21,22)25-14-12-20(2,3)4/h7-11,19H,5-6,12-17H2,1-4H3
InChIKeyRFZBOETUACKJNA-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.60
Rot. Bonds15

About (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44577658) has the molecular formula C19H34NO6P and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44577658
Molecular FormulaC19H34NO6P
Molecular Weight403.46 g/mol
Exact Mass403.21
IUPAC Name(2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCOC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C19H34NO6P/c1-5-6-13-24-19(16-23-15-18-10-8-7-9-11-18)17-26-27(21,22)25-14-12-20(2,3)4/h7-11,19H,5-6,12-17H2,1-4H3
InChIKeyRFZBOETUACKJNA-UHFFFAOYSA-N
XLogP2.60
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.60
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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Related Compounds

Benzeneethanaminium, I(2)-[[[2-(acetyloxy)-3-(hexadecyloxy)propoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CID 14838585
2-Methoxy-3-(7-phenylpentadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10099275
2-Methoxy-3-(16-phenylhexadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10393263
[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11214974
1,2-Di-O-benzyl-glycero-3-phosphocholine
CID 24802078
(2-Octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 44578070
[3-[18-(4-Iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11170072
[3-[12-(3-Iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14584170
Ethanaminium, 2-((hydroxy(1-(4-methylphenyl)ethoxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt
CID 3040935
1-Phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3040937
1-Propanaminium, 3-((hydroxy(1-phenylpropoxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt
CID 3040939
[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10077906

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 44577658) is (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCOC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RFZBOETUACKJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO6P/c1-5-6-13-24-19(16-23-15-18-10-8-7-9-11-18)17-26-27(21,22)25-14-12-20(2,3)4/h7-11,19H,5-6,12-17H2,1-4H3.
What are the key properties of (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 403.46 g/mol, XLogP of 2.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).