butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium

C18H33NO6P+ — CID 145286118

IUPACbutyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOP(=O)(OC)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H32NO6P/c1-5-6-11-19(2,3)12-14-25-26(22,23-4)24-13-7-8-16-9-10-17(20)18(21)15-16/h9-10,15H,5-8,11-14H2,1-4H3,(H-,20,21)/p+1
InChIKeyAVGLRHAWKPWLIF-UHFFFAOYSA-O
MW390.44 g/mol
LogP3.69
Rot. Bonds13

About butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium

butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium (PubChem CID 145286118) has the molecular formula C18H33NO6P+ and a molecular weight of 390.44 g/mol. Its IUPAC name is butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium
PubChem CID145286118
Molecular FormulaC18H33NO6P+
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Namebutyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOP(=O)(OC)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H32NO6P/c1-5-6-11-19(2,3)12-14-25-26(22,23-4)24-13-7-8-16-9-10-17(20)18(21)15-16/h9-10,15H,5-8,11-14H2,1-4H3,(H-,20,21)/p+1
InChIKeyAVGLRHAWKPWLIF-UHFFFAOYSA-O
XLogP3.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate
CID 145286119
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
CID 140801229
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
(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 170121017
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
4-butylbenzene-1,2-diol;phenol
CID 170169190
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
3-decoxy-5-[6-(3,4-dihydroxyphenyl)hexoxy]benzoic acid
CID 18951538
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium?
The IUPAC name of butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium (CID 145286118) is butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium is CCCC[N+](C)(C)CCOP(=O)(OC)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium?
The InChIKey is AVGLRHAWKPWLIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H32NO6P/c1-5-6-11-19(2,3)12-14-25-26(22,23-4)24-13-7-8-16-9-10-17(20)18(21)15-16/h9-10,15H,5-8,11-14H2,1-4H3,(H-,20,21)/p+1.
What are the key properties of butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium?
butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 390.44 g/mol, XLogP of 3.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 145286118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).