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

C14H28N4O6P+ — CID 130294920

IUPACtris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
SMILESNC[N+](CN)(CN)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H27N4O6P/c15-9-18(10-16,11-17)5-7-24-25(21,22)23-6-1-2-12-3-4-13(19)14(20)8-12/h3-4,8H,1-2,5-7,9-11,15-17H2,(H2-,19,20,21,22)/p+1
InChIKeyDGRUVSKGYSNRBM-UHFFFAOYSA-O
MW379.37 g/mol
LogP-0.27
Rot. Bonds12

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

tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium (PubChem CID 130294920) has the molecular formula C14H28N4O6P+ and a molecular weight of 379.37 g/mol. Its IUPAC name is tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium.

Molecular Properties

Compound Nametris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
PubChem CID130294920
Molecular FormulaC14H28N4O6P+
Molecular Weight379.37 g/mol
Exact Mass379.17
IUPAC Nametris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
SMILESNC[N+](CN)(CN)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H27N4O6P/c15-9-18(10-16,11-17)5-7-24-25(21,22)23-6-1-2-12-3-4-13(19)14(20)8-12/h3-4,8H,1-2,5-7,9-11,15-17H2,(H2-,19,20,21,22)/p+1
InChIKeyDGRUVSKGYSNRBM-UHFFFAOYSA-O
XLogP-0.27
TPSA174.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.27
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

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
CID 130295399
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
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
CID 90477542
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
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
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753

Frequently Asked Questions

What is the IUPAC name of tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium?
The IUPAC name of tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium (CID 130294920) is tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium.
What is the SMILES notation for tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium?
The canonical SMILES for tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium is NC[N+](CN)(CN)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium?
The InChIKey is DGRUVSKGYSNRBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27N4O6P/c15-9-18(10-16,11-17)5-7-24-25(21,22)23-6-1-2-12-3-4-13(19)14(20)8-12/h3-4,8H,1-2,5-7,9-11,15-17H2,(H2-,19,20,21,22)/p+1.
What are the key properties of tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium?
tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium has a molecular weight of 379.37 g/mol, XLogP of -0.27, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium is sourced from PubChem (CID 130294920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).