3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate

C17H39Cl2NO2 — CID 141204762

IUPAC3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
SMILESCCCCCCCCCC(Cl)CC[N+](C)(C)CC(C)O.O.[Cl-]
InChIInChI=1S/C17H37ClNO.ClH.H2O/c1-5-6-7-8-9-10-11-12-17(18)13-14-19(3,4)15-16(2)20;;/h16-17,20H,5-15H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyKYAIZLOFZKNZMG-UHFFFAOYSA-M
MW360.41 g/mol
LogP0.76
Rot. Bonds13

About 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate

3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate (PubChem CID 141204762) has the molecular formula C17H39Cl2NO2 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate.

Molecular Properties

Compound Name3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
PubChem CID141204762
Molecular FormulaC17H39Cl2NO2
Molecular Weight360.41 g/mol
Exact Mass359.24
IUPAC Name3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
SMILESCCCCCCCCCC(Cl)CC[N+](C)(C)CC(C)O.O.[Cl-]
InChIInChI=1S/C17H37ClNO.ClH.H2O/c1-5-6-7-8-9-10-11-12-17(18)13-14-19(3,4)15-16(2)20;;/h16-17,20H,5-15H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKeyKYAIZLOFZKNZMG-UHFFFAOYSA-M
XLogP0.76
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium chloride
CID 22034941
3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
CID 87452231
3-chlorododecyl-diethyl-(2-hydroxypropyl)azanium chloride
CID 87350362
3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride
CID 174608447
3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride
CID 171473723
17-chlorotritriacontane
CID 87852962
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
2-hydroxypropyl-[3-[2-[1-[2-hydroxypropyl(dimethyl)azaniumyl]octan-3-yloxy]ethoxy]octyl]-dimethylazanium
CID 87123609
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
4-chlorotridecane
CID 63460920
4-chloropentadecane
CID 63459834

Frequently Asked Questions

What is the IUPAC name of 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate?
The IUPAC name of 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate (CID 141204762) is 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate.
What is the SMILES notation for 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate?
The canonical SMILES for 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate is CCCCCCCCCC(Cl)CC[N+](C)(C)CC(C)O.O.[Cl-].
What is the InChIKey of 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate?
The InChIKey is KYAIZLOFZKNZMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H37ClNO.ClH.H2O/c1-5-6-7-8-9-10-11-12-17(18)13-14-19(3,4)15-16(2)20;;/h16-17,20H,5-15H2,1-4H3;1H;1H2/q+1;;/p-1.
What are the key properties of 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate?
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate has a molecular weight of 360.41 g/mol, XLogP of 0.76, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate is sourced from PubChem (CID 141204762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).