4-(3-chloropropyl)octadecyl-dimethylazanium bromide

C23H49BrClN — CID 22138734

IUPAC4-(3-chloropropyl)octadecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCC(CCCCl)CCC[NH+](C)C.[Br-]
InChIInChI=1S/C23H48ClN.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-21-24)20-17-22-25(2)3;/h23H,4-22H2,1-3H3;1H
InChIKeyYUHCOUPKUNJQIC-UHFFFAOYSA-N
MW455.01 g/mol
LogP3.64
Rot. Bonds20

About 4-(3-chloropropyl)octadecyl-dimethylazanium bromide

4-(3-chloropropyl)octadecyl-dimethylazanium bromide (PubChem CID 22138734) has the molecular formula C23H49BrClN and a molecular weight of 455.01 g/mol. Its IUPAC name is 4-(3-chloropropyl)octadecyl-dimethylazanium bromide.

Molecular Properties

Compound Name4-(3-chloropropyl)octadecyl-dimethylazanium bromide
PubChem CID22138734
Molecular FormulaC23H49BrClN
Molecular Weight455.01 g/mol
Exact Mass453.27
IUPAC Name4-(3-chloropropyl)octadecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCC(CCCCl)CCC[NH+](C)C.[Br-]
InChIInChI=1S/C23H48ClN.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-21-24)20-17-22-25(2)3;/h23H,4-22H2,1-3H3;1H
InChIKeyYUHCOUPKUNJQIC-UHFFFAOYSA-N
XLogP3.64
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine
CID 156524655
Dimethyl(3-propyloctadecyl)azanium chloride
CID 20039567
4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine
CID 22138735
2-(2-Chloroethyl)octadecan-1-amine
CID 57034484
9-chloro-N,2-dimethylnonadecan-9-amine
CID 57071693
(3-Chloro-2-pentyloctyl)-trimethylazanium
CID 87059571
20-Ethyltetracosyl(dimethyl)azanium chloride
CID 87059617
5-Chloropentyl-dodecyl-methylazanium bromide
CID 88305187
2-(2-Chlorotricosyl)butane-1,4-diamine
CID 90700936
(1-Chloro-8-methylnonyl)-dimethylazanium;2-methylnonane
CID 139898319
(15-Chloro-11-methylpentadecyl)-dimethylazanium bromide
CID 139912516
(12-Chloro-9-propyldodecyl)-dimethylazanium bromide
CID 139912518

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)octadecyl-dimethylazanium bromide?
The IUPAC name of 4-(3-chloropropyl)octadecyl-dimethylazanium bromide (CID 22138734) is 4-(3-chloropropyl)octadecyl-dimethylazanium bromide.
What is the SMILES notation for 4-(3-chloropropyl)octadecyl-dimethylazanium bromide?
The canonical SMILES for 4-(3-chloropropyl)octadecyl-dimethylazanium bromide is CCCCCCCCCCCCCCC(CCCCl)CCC[NH+](C)C.[Br-].
What is the InChIKey of 4-(3-chloropropyl)octadecyl-dimethylazanium bromide?
The InChIKey is YUHCOUPKUNJQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48ClN.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-21-24)20-17-22-25(2)3;/h23H,4-22H2,1-3H3;1H.
What are the key properties of 4-(3-chloropropyl)octadecyl-dimethylazanium bromide?
4-(3-chloropropyl)octadecyl-dimethylazanium bromide has a molecular weight of 455.01 g/mol, XLogP of 3.64, 20 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)octadecyl-dimethylazanium bromide is sourced from PubChem (CID 22138734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).