2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium

C14H25NO6PS3+ — CID 130295399

IUPAC2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
SMILESO=P(O)(OCCCc1ccc(O)c(O)c1)OCC[N+](CS)(CS)CS
InChIInChI=1S/C14H24NO6PS3/c16-13-4-3-12(8-14(13)17)2-1-6-20-22(18,19)21-7-5-15(9-23,10-24)11-25/h3-4,8H,1-2,5-7,9-11H2,(H5-,16,17,18,19,23,24,25)/p+1
InChIKeyKJOFKMSQVIWEKW-UHFFFAOYSA-O
MW430.53 g/mol
LogP2.64
Rot. Bonds12

About 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium (PubChem CID 130295399) has the molecular formula C14H25NO6PS3+ and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
PubChem CID130295399
Molecular FormulaC14H25NO6PS3+
Molecular Weight430.53 g/mol
Exact Mass430.06
IUPAC Name2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
SMILESO=P(O)(OCCCc1ccc(O)c(O)c1)OCC[N+](CS)(CS)CS
InChIInChI=1S/C14H24NO6PS3/c16-13-4-3-12(8-14(13)17)2-1-6-20-22(18,19)21-7-5-15(9-23,10-24)11-25/h3-4,8H,1-2,5-7,9-11H2,(H5-,16,17,18,19,23,24,25)/p+1
InChIKeyKJOFKMSQVIWEKW-UHFFFAOYSA-O
XLogP2.64
TPSA96.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
CID 130294920
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium
CID 130295397
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
CID 140801229
(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
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-[2-[5-(3,4-dihydroxyphenyl)-2-oxopentoxy]ethoxy]acetic acid
CID 159921575
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
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-tris(sulfanylmethyl)azanium?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium (CID 130295399) is 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium is O=P(O)(OCCCc1ccc(O)c(O)c1)OCC[N+](CS)(CS)CS.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium?
The InChIKey is KJOFKMSQVIWEKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24NO6PS3/c16-13-4-3-12(8-14(13)17)2-1-6-20-22(18,19)21-7-5-15(9-23,10-24)11-25/h3-4,8H,1-2,5-7,9-11H2,(H5-,16,17,18,19,23,24,25)/p+1.
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium?
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium has a molecular weight of 430.53 g/mol, XLogP of 2.64, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium is sourced from PubChem (CID 130295399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).