2-chloroethyl-heptyl-methyl-octylazanium chloride

C18H39Cl2N — CID 139956034

IUPAC2-chloroethyl-heptyl-methyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(CCCl)CCCCCCC.[Cl-]
InChIInChI=1S/C18H39ClN.ClH/c1-4-6-8-10-12-14-17-20(3,18-15-19)16-13-11-9-7-5-2;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeySCPZTSORSIZTQJ-UHFFFAOYSA-M
MW340.42 g/mol
LogP3.01
Rot. Bonds15

About 2-chloroethyl-heptyl-methyl-octylazanium chloride

2-chloroethyl-heptyl-methyl-octylazanium chloride (PubChem CID 139956034) has the molecular formula C18H39Cl2N and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-chloroethyl-heptyl-methyl-octylazanium chloride.

Molecular Properties

Compound Name2-chloroethyl-heptyl-methyl-octylazanium chloride
PubChem CID139956034
Molecular FormulaC18H39Cl2N
Molecular Weight340.42 g/mol
Exact Mass339.25
IUPAC Name2-chloroethyl-heptyl-methyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(CCCl)CCCCCCC.[Cl-]
InChIInChI=1S/C18H39ClN.ClH/c1-4-6-8-10-12-14-17-20(3,18-15-19)16-13-11-9-7-5-2;/h4-18H2,1-3H3;1H/q+1;/p-1
InChIKeySCPZTSORSIZTQJ-UHFFFAOYSA-M
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.01
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

2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097
2-chloroethyl-dihexyl-methylazanium bromide
CID 139955592
3-chloropropyl-methyl-di(nonyl)azanium chloride
CID 139956752
4-chlorobutyl-hexyl-methyl-pentylazanium chloride
CID 139954678
4-chlorobutyl-diheptyl-methylazanium chloride
CID 139955278
4-chlorobutyl-methyl-di(nonyl)azanium chloride
CID 139956695
3-chloropropyl-methyl-di(nonyl)azanium bromide
CID 139956719
dibutyl-(2-chloroethyl)-methylazanium iodide
CID 139956355
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-heptyl-methyl-octylazanium chloride?
The IUPAC name of 2-chloroethyl-heptyl-methyl-octylazanium chloride (CID 139956034) is 2-chloroethyl-heptyl-methyl-octylazanium chloride.
What is the SMILES notation for 2-chloroethyl-heptyl-methyl-octylazanium chloride?
The canonical SMILES for 2-chloroethyl-heptyl-methyl-octylazanium chloride is CCCCCCCC[N+](C)(CCCl)CCCCCCC.[Cl-].
What is the InChIKey of 2-chloroethyl-heptyl-methyl-octylazanium chloride?
The InChIKey is SCPZTSORSIZTQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H39ClN.ClH/c1-4-6-8-10-12-14-17-20(3,18-15-19)16-13-11-9-7-5-2;/h4-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-chloroethyl-heptyl-methyl-octylazanium chloride?
2-chloroethyl-heptyl-methyl-octylazanium chloride has a molecular weight of 340.42 g/mol, XLogP of 3.01, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-heptyl-methyl-octylazanium chloride is sourced from PubChem (CID 139956034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).