3-chloropropyl-methyl-di(nonyl)azanium bromide

C22H47BrClN — CID 139956719

IUPAC3-chloropropyl-methyl-di(nonyl)azanium bromide
SMILESCCCCCCCCC[N+](C)(CCCCl)CCCCCCCCC.[Br-]
InChIInChI=1S/C22H47ClN.BrH/c1-4-6-8-10-12-14-16-20-24(3,22-18-19-23)21-17-15-13-11-9-7-5-2;/h4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyXPKOYJDGYFUFIN-UHFFFAOYSA-M
MW440.98 g/mol
LogP4.57
Rot. Bonds19

About 3-chloropropyl-methyl-di(nonyl)azanium bromide

3-chloropropyl-methyl-di(nonyl)azanium bromide (PubChem CID 139956719) has the molecular formula C22H47BrClN and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-chloropropyl-methyl-di(nonyl)azanium bromide.

Molecular Properties

Compound Name3-chloropropyl-methyl-di(nonyl)azanium bromide
PubChem CID139956719
Molecular FormulaC22H47BrClN
Molecular Weight440.98 g/mol
Exact Mass439.26
IUPAC Name3-chloropropyl-methyl-di(nonyl)azanium bromide
SMILESCCCCCCCCC[N+](C)(CCCCl)CCCCCCCCC.[Br-]
InChIInChI=1S/C22H47ClN.BrH/c1-4-6-8-10-12-14-16-20-24(3,22-18-19-23)21-17-15-13-11-9-7-5-2;/h4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyXPKOYJDGYFUFIN-UHFFFAOYSA-M
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chloropropyl-methyl-di(nonyl)azanium chloride
CID 139956752
2-chloroethyl-dihexyl-methylazanium bromide
CID 139955592
4-chlorobutyl-hexyl-methyl-pentylazanium chloride
CID 139954678
4-chlorobutyl-diheptyl-methylazanium chloride
CID 139955278
4-chlorobutyl-methyl-di(nonyl)azanium chloride
CID 139956695
dibutyl-(4-chlorobutyl)-methylazanium bromide
CID 139956274
methyl-tri(undecyl)azanium bromide
CID 15066122
2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097
2-chloroethyl-heptyl-methyl-octylazanium chloride
CID 139956034
heptadecyl-dihexadecyl-methylazanium
CID 174998798
decyl-heptyl-hexyl-methylazanium
CID 87904248
dihexyl-methyl-pentylazanium
CID 23534989

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl-methyl-di(nonyl)azanium bromide?
The IUPAC name of 3-chloropropyl-methyl-di(nonyl)azanium bromide (CID 139956719) is 3-chloropropyl-methyl-di(nonyl)azanium bromide.
What is the SMILES notation for 3-chloropropyl-methyl-di(nonyl)azanium bromide?
The canonical SMILES for 3-chloropropyl-methyl-di(nonyl)azanium bromide is CCCCCCCCC[N+](C)(CCCCl)CCCCCCCCC.[Br-].
What is the InChIKey of 3-chloropropyl-methyl-di(nonyl)azanium bromide?
The InChIKey is XPKOYJDGYFUFIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H47ClN.BrH/c1-4-6-8-10-12-14-16-20-24(3,22-18-19-23)21-17-15-13-11-9-7-5-2;/h4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-chloropropyl-methyl-di(nonyl)azanium bromide?
3-chloropropyl-methyl-di(nonyl)azanium bromide has a molecular weight of 440.98 g/mol, XLogP of 4.57, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl-methyl-di(nonyl)azanium bromide is sourced from PubChem (CID 139956719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).