2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium

C15H27NO6P+ — CID 140801229

IUPAC2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H26NO6P/c1-4-16(2,3)9-11-22-23(19,20)21-10-5-6-13-7-8-14(17)15(18)12-13/h7-8,12H,4-6,9-11H2,1-3H3,(H2-,17,18,19,20)/p+1
InChIKeyCHQULEUNJZRDSS-UHFFFAOYSA-O
MW348.36 g/mol
LogP2.26
Rot. Bonds10

About 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium (PubChem CID 140801229) has the molecular formula C15H27NO6P+ and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
PubChem CID140801229
Molecular FormulaC15H27NO6P+
Molecular Weight348.36 g/mol
Exact Mass348.16
IUPAC Name2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C15H26NO6P/c1-4-16(2,3)9-11-22-23(19,20)21-10-5-6-13-7-8-14(17)15(18)12-13/h7-8,12H,4-6,9-11H2,1-3H3,(H2-,17,18,19,20)/p+1
InChIKeyCHQULEUNJZRDSS-UHFFFAOYSA-O
XLogP2.26
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium
CID 130295397
tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
CID 130294920
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
CID 130295399
3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate
CID 145286119
butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium
CID 145286118
(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 170121017
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
2-[2-[4-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-2-ethyl-2,4,6,6-tetramethyl-7-oxo-7-propoxyheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 146899453

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium (CID 140801229) is 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium is CC[N+](C)(C)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium?
The InChIKey is CHQULEUNJZRDSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26NO6P/c1-4-16(2,3)9-11-22-23(19,20)21-10-5-6-13-7-8-14(17)15(18)12-13/h7-8,12H,4-6,9-11H2,1-3H3,(H2-,17,18,19,20)/p+1.
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium?
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium has a molecular weight of 348.36 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium is sourced from PubChem (CID 140801229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).