3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium

C21H45ClNO+ — CID 87452231

IUPAC3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCC(Cl)CC[N+](C)(C)CC(C)O
InChIInChI=1S/C21H45ClNO/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(22)17-18-23(3,4)19-20(2)24/h20-21,24H,5-19H2,1-4H3/q+1
InChIKeyZBOIGUHHCNDLLF-UHFFFAOYSA-N
MW363.05 g/mol
LogP6.14
Rot. Bonds17

About 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium

3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium (PubChem CID 87452231) has the molecular formula C21H45ClNO+ and a molecular weight of 363.05 g/mol. Its IUPAC name is 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Name3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
PubChem CID87452231
Molecular FormulaC21H45ClNO+
Molecular Weight363.05 g/mol
Exact Mass362.32
IUPAC Name3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCC(Cl)CC[N+](C)(C)CC(C)O
InChIInChI=1S/C21H45ClNO/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(22)17-18-23(3,4)19-20(2)24/h20-21,24H,5-19H2,1-4H3/q+1
InChIKeyZBOIGUHHCNDLLF-UHFFFAOYSA-N
XLogP6.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.05
LogP ≤ 56.14
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-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
CID 141204762
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-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
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
4-chlorotridecane
CID 63460920
4-chloropentadecane
CID 63459834

Frequently Asked Questions

What is the IUPAC name of 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium?
The IUPAC name of 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium (CID 87452231) is 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium?
The canonical SMILES for 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium is CCCCCCCCCCCCCC(Cl)CC[N+](C)(C)CC(C)O.
What is the InChIKey of 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium?
The InChIKey is ZBOIGUHHCNDLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45ClNO/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(22)17-18-23(3,4)19-20(2)24/h20-21,24H,5-19H2,1-4H3/q+1.
What are the key properties of 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium?
3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium has a molecular weight of 363.05 g/mol, XLogP of 6.14, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium is sourced from PubChem (CID 87452231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).