3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride

C27H57Cl2NO — CID 174608447

IUPAC3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(Cl)CC[N+](CC)(CC)CC(C)O.[Cl-]
InChIInChI=1S/C27H57ClNO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28)23-24-29(6-2,7-3)25-26(4)30;/h26-27,30H,5-25H2,1-4H3;1H/q+1;/p-1
InChIKeyUDHWZFOPPRNEDE-UHFFFAOYSA-M
MW482.67 g/mol
LogP5.49
Rot. Bonds23

About 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride

3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride (PubChem CID 174608447) has the molecular formula C27H57Cl2NO and a molecular weight of 482.67 g/mol. Its IUPAC name is 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride.

Molecular Properties

Compound Name3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride
PubChem CID174608447
Molecular FormulaC27H57Cl2NO
Molecular Weight482.67 g/mol
Exact Mass481.38
IUPAC Name3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(Cl)CC[N+](CC)(CC)CC(C)O.[Cl-]
InChIInChI=1S/C27H57ClNO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28)23-24-29(6-2,7-3)25-26(4)30;/h26-27,30H,5-25H2,1-4H3;1H/q+1;/p-1
InChIKeyUDHWZFOPPRNEDE-UHFFFAOYSA-M
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.49
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-diethyl-(2-hydroxypropyl)azanium chloride
CID 87350362
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium chloride
CID 22034941
3-chlorododecyl-(2-hydroxypropyl)-dimethylazanium;chloride;hydrate
CID 141204762
3-chlorohexadecyl-(2-hydroxypropyl)-dimethylazanium
CID 87452231
3-chlorododecyl-(2-hydroxypentadecan-4-yl)-dimethylazanium chloride
CID 171473723
17-chlorotritriacontane
CID 87852962
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
CID 21189192
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920
diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
CID 21189265
12-chlorooctacosane;N-methylmethanamine
CID 122611467

Frequently Asked Questions

What is the IUPAC name of 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride?
The IUPAC name of 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride (CID 174608447) is 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride.
What is the SMILES notation for 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride?
The canonical SMILES for 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride is CCCCCCCCCCCCCCCCCC(Cl)CC[N+](CC)(CC)CC(C)O.[Cl-].
What is the InChIKey of 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride?
The InChIKey is UDHWZFOPPRNEDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H57ClNO.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(28)23-24-29(6-2,7-3)25-26(4)30;/h26-27,30H,5-25H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride?
3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride has a molecular weight of 482.67 g/mol, XLogP of 5.49, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroicosyl-diethyl-(2-hydroxypropyl)azanium chloride is sourced from PubChem (CID 174608447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).