bis(1-hydroxypentadecan-3-yl)-dimethylazanium

C32H68NO2+ — CID 23166151

IUPACbis(1-hydroxypentadecan-3-yl)-dimethylazanium
SMILESCCCCCCCCCCCCC(CCO)[N+](C)(C)C(CCO)CCCCCCCCCCCC
InChIInChI=1S/C32H68NO2/c1-5-7-9-11-13-15-17-19-21-23-25-31(27-29-34)33(3,4)32(28-30-35)26-24-22-20-18-16-14-12-10-8-6-2/h31-32,34-35H,5-30H2,1-4H3/q+1
InChIKeyGNLUQDWUHZHMHJ-UHFFFAOYSA-N
MW498.90 g/mol
LogP9.19
Rot. Bonds28

About bis(1-hydroxypentadecan-3-yl)-dimethylazanium

bis(1-hydroxypentadecan-3-yl)-dimethylazanium (PubChem CID 23166151) has the molecular formula C32H68NO2+ and a molecular weight of 498.90 g/mol. Its IUPAC name is bis(1-hydroxypentadecan-3-yl)-dimethylazanium.

Molecular Properties

Compound Namebis(1-hydroxypentadecan-3-yl)-dimethylazanium
PubChem CID23166151
Molecular FormulaC32H68NO2+
Molecular Weight498.90 g/mol
Exact Mass498.52
IUPAC Namebis(1-hydroxypentadecan-3-yl)-dimethylazanium
SMILESCCCCCCCCCCCCC(CCO)[N+](C)(C)C(CCO)CCCCCCCCCCCC
InChIInChI=1S/C32H68NO2/c1-5-7-9-11-13-15-17-19-21-23-25-31(27-29-34)33(3,4)32(28-30-35)26-24-22-20-18-16-14-12-10-8-6-2/h31-32,34-35H,5-30H2,1-4H3/q+1
InChIKeyGNLUQDWUHZHMHJ-UHFFFAOYSA-N
XLogP9.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(Diethylamino)hexadecan-1-ol
CID 10064198
(2R)-1-[(2S,6R)-6-[(2S)-2-hydroxypentyl]-1-methylpiperidin-2-yl]pentan-2-ol
CID 15838350
2-(Dibutylamino)hexadecan-1-ol
CID 44420156
(2R)-1-[(2S)-1-methylpiperidin-2-yl]nonadecan-2-ol
CID 162651773
10-(Dibutylamino)decan-1-ol
CID 220009
2-(Diethylamino)henicosan-1-ol
CID 177638385
2-(Diethylamino)nonadecan-1-ol
CID 177638650
2-(Diethylamino)tridecan-1-ol
CID 177638889
2-(Dibutylamino)heptadecan-1-ol
CID 177639033
2-(Diethylamino)heptadecan-1-ol
CID 177639094
Dodecyl triethanolamine
CID 20346067
12-(Diethylamino)dodecan-1-ol
CID 22218520

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxypentadecan-3-yl)-dimethylazanium?
The IUPAC name of bis(1-hydroxypentadecan-3-yl)-dimethylazanium (CID 23166151) is bis(1-hydroxypentadecan-3-yl)-dimethylazanium.
What is the SMILES notation for bis(1-hydroxypentadecan-3-yl)-dimethylazanium?
The canonical SMILES for bis(1-hydroxypentadecan-3-yl)-dimethylazanium is CCCCCCCCCCCCC(CCO)[N+](C)(C)C(CCO)CCCCCCCCCCCC.
What is the InChIKey of bis(1-hydroxypentadecan-3-yl)-dimethylazanium?
The InChIKey is GNLUQDWUHZHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68NO2/c1-5-7-9-11-13-15-17-19-21-23-25-31(27-29-34)33(3,4)32(28-30-35)26-24-22-20-18-16-14-12-10-8-6-2/h31-32,34-35H,5-30H2,1-4H3/q+1.
What are the key properties of bis(1-hydroxypentadecan-3-yl)-dimethylazanium?
bis(1-hydroxypentadecan-3-yl)-dimethylazanium has a molecular weight of 498.90 g/mol, XLogP of 9.19, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxypentadecan-3-yl)-dimethylazanium is sourced from PubChem (CID 23166151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).