[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium

C32H68NO12+ — CID 102514579

IUPAC[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C32H68NO12/c1-4-5-6-7-8-9-10-11-12-13-14-33(2,3)15-27(35)17-41-19-29(37)21-43-23-31(39)25-45-26-32(40)24-44-22-30(38)20-42-18-28(36)16-34/h27-32,34-40H,4-26H2,1-3H3/q+1
InChIKeyFYXUXLRKZBKZIO-UHFFFAOYSA-N
MW658.89 g/mol
LogP0.22
Rot. Bonds34

About [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium

[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium (PubChem CID 102514579) has the molecular formula C32H68NO12+ and a molecular weight of 658.89 g/mol. Its IUPAC name is [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium.

Molecular Properties

Compound Name[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
PubChem CID102514579
Molecular FormulaC32H68NO12+
Molecular Weight658.89 g/mol
Exact Mass658.47
IUPAC Name[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C32H68NO12/c1-4-5-6-7-8-9-10-11-12-13-14-33(2,3)15-27(35)17-41-19-29(37)21-43-23-31(39)25-45-26-32(40)24-44-22-30(38)20-42-18-28(36)16-34/h27-32,34-40H,4-26H2,1-3H3/q+1
InChIKeyFYXUXLRKZBKZIO-UHFFFAOYSA-N
XLogP0.22
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 50.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
CID 175684964
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?
The IUPAC name of [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium (CID 102514579) is [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium.
What is the SMILES notation for [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?
The canonical SMILES for [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CO.
What is the InChIKey of [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?
The InChIKey is FYXUXLRKZBKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68NO12/c1-4-5-6-7-8-9-10-11-12-13-14-33(2,3)15-27(35)17-41-19-29(37)21-43-23-31(39)25-45-26-32(40)24-44-22-30(38)20-42-18-28(36)16-34/h27-32,34-40H,4-26H2,1-3H3/q+1.
What are the key properties of [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?
[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium has a molecular weight of 658.89 g/mol, XLogP of 0.22, 34 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium is sourced from PubChem (CID 102514579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).