2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium

C14H25NO8P+ — CID 130295397

IUPAC2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H24NO8P/c1-15(10-16,11-17)6-8-23-24(20,21)22-7-2-3-12-4-5-13(18)14(19)9-12/h4-5,9,16-17H,2-3,6-8,10-11H2,1H3,(H2-,18,19,20,21)/p+1
InChIKeyOHEUCSJQWYNOJC-UHFFFAOYSA-O
MW366.33 g/mol
LogP0.51
Rot. Bonds11

About 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium (PubChem CID 130295397) has the molecular formula C14H25NO8P+ and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium
PubChem CID130295397
Molecular FormulaC14H25NO8P+
Molecular Weight366.33 g/mol
Exact Mass366.13
IUPAC Name2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium
SMILESC[N+](CO)(CO)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H24NO8P/c1-15(10-16,11-17)6-8-23-24(20,21)22-7-2-3-12-4-5-13(18)14(19)9-12/h4-5,9,16-17H,2-3,6-8,10-11H2,1H3,(H2-,18,19,20,21)/p+1
InChIKeyOHEUCSJQWYNOJC-UHFFFAOYSA-O
XLogP0.51
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
CID 140801229
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
CID 130295399
tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
CID 130294920
(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 170121017
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
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
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
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium (CID 130295397) is 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium is C[N+](CO)(CO)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium?
The InChIKey is OHEUCSJQWYNOJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24NO8P/c1-15(10-16,11-17)6-8-23-24(20,21)22-7-2-3-12-4-5-13(18)14(19)9-12/h4-5,9,16-17H,2-3,6-8,10-11H2,1H3,(H2-,18,19,20,21)/p+1.
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium?
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium has a molecular weight of 366.33 g/mol, XLogP of 0.51, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium is sourced from PubChem (CID 130295397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).