4-chlorobutyl-methyl-di(nonyl)azanium chloride

C23H49Cl2N — CID 139956695

IUPAC4-chlorobutyl-methyl-di(nonyl)azanium chloride
SMILESCCCCCCCCC[N+](C)(CCCCCl)CCCCCCCCC.[Cl-]
InChIInChI=1S/C23H49ClN.ClH/c1-4-6-8-10-12-14-17-21-25(3,23-19-16-20-24)22-18-15-13-11-9-7-5-2;/h4-23H2,1-3H3;1H/q+1;/p-1
InChIKeyUISFKVBECJDSJJ-UHFFFAOYSA-M
MW410.56 g/mol
LogP4.96
Rot. Bonds20

About 4-chlorobutyl-methyl-di(nonyl)azanium chloride

4-chlorobutyl-methyl-di(nonyl)azanium chloride (PubChem CID 139956695) has the molecular formula C23H49Cl2N and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-chlorobutyl-methyl-di(nonyl)azanium chloride.

Molecular Properties

Compound Name4-chlorobutyl-methyl-di(nonyl)azanium chloride
PubChem CID139956695
Molecular FormulaC23H49Cl2N
Molecular Weight410.56 g/mol
Exact Mass409.32
IUPAC Name4-chlorobutyl-methyl-di(nonyl)azanium chloride
SMILESCCCCCCCCC[N+](C)(CCCCCl)CCCCCCCCC.[Cl-]
InChIInChI=1S/C23H49ClN.ClH/c1-4-6-8-10-12-14-17-21-25(3,23-19-16-20-24)22-18-15-13-11-9-7-5-2;/h4-23H2,1-3H3;1H/q+1;/p-1
InChIKeyUISFKVBECJDSJJ-UHFFFAOYSA-M
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.96
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

4-chlorobutyl-hexyl-methyl-pentylazanium chloride
CID 139954678
4-chlorobutyl-diheptyl-methylazanium chloride
CID 139955278
3-chloropropyl-methyl-di(nonyl)azanium chloride
CID 139956752
3-chloropropyl-methyl-di(nonyl)azanium bromide
CID 139956719
2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097
2-chloroethyl-heptyl-methyl-octylazanium chloride
CID 139956034
dibutyl-(4-chlorobutyl)-methylazanium bromide
CID 139956274
2-chloroethyl-dihexyl-methylazanium bromide
CID 139955592
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
decyl-heptyl-hexyl-methylazanium
CID 87904248
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl-methyl-di(nonyl)azanium chloride?
The IUPAC name of 4-chlorobutyl-methyl-di(nonyl)azanium chloride (CID 139956695) is 4-chlorobutyl-methyl-di(nonyl)azanium chloride.
What is the SMILES notation for 4-chlorobutyl-methyl-di(nonyl)azanium chloride?
The canonical SMILES for 4-chlorobutyl-methyl-di(nonyl)azanium chloride is CCCCCCCCC[N+](C)(CCCCCl)CCCCCCCCC.[Cl-].
What is the InChIKey of 4-chlorobutyl-methyl-di(nonyl)azanium chloride?
The InChIKey is UISFKVBECJDSJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H49ClN.ClH/c1-4-6-8-10-12-14-17-21-25(3,23-19-16-20-24)22-18-15-13-11-9-7-5-2;/h4-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-chlorobutyl-methyl-di(nonyl)azanium chloride?
4-chlorobutyl-methyl-di(nonyl)azanium chloride has a molecular weight of 410.56 g/mol, XLogP of 4.96, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl-methyl-di(nonyl)azanium chloride is sourced from PubChem (CID 139956695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).