2-chloroethyl-heptyl-methyl-pentylazanium chloride

C15H33Cl2N — CID 139956097

IUPAC2-chloroethyl-heptyl-methyl-pentylazanium chloride
SMILESCCCCCCC[N+](C)(CCCl)CCCCC.[Cl-]
InChIInChI=1S/C15H33ClN.ClH/c1-4-6-8-9-11-14-17(3,15-12-16)13-10-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyMBOQPPXWAFLCJW-UHFFFAOYSA-M
MW298.34 g/mol
LogP1.84
Rot. Bonds12

About 2-chloroethyl-heptyl-methyl-pentylazanium chloride

2-chloroethyl-heptyl-methyl-pentylazanium chloride (PubChem CID 139956097) has the molecular formula C15H33Cl2N and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-chloroethyl-heptyl-methyl-pentylazanium chloride.

Molecular Properties

Compound Name2-chloroethyl-heptyl-methyl-pentylazanium chloride
PubChem CID139956097
Molecular FormulaC15H33Cl2N
Molecular Weight298.34 g/mol
Exact Mass297.20
IUPAC Name2-chloroethyl-heptyl-methyl-pentylazanium chloride
SMILESCCCCCCC[N+](C)(CCCl)CCCCC.[Cl-]
InChIInChI=1S/C15H33ClN.ClH/c1-4-6-8-9-11-14-17(3,15-12-16)13-10-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyMBOQPPXWAFLCJW-UHFFFAOYSA-M
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.84
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-octylazanium chloride
CID 139956034
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-pentylazanium chloride?
The IUPAC name of 2-chloroethyl-heptyl-methyl-pentylazanium chloride (CID 139956097) is 2-chloroethyl-heptyl-methyl-pentylazanium chloride.
What is the SMILES notation for 2-chloroethyl-heptyl-methyl-pentylazanium chloride?
The canonical SMILES for 2-chloroethyl-heptyl-methyl-pentylazanium chloride is CCCCCCC[N+](C)(CCCl)CCCCC.[Cl-].
What is the InChIKey of 2-chloroethyl-heptyl-methyl-pentylazanium chloride?
The InChIKey is MBOQPPXWAFLCJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33ClN.ClH/c1-4-6-8-9-11-14-17(3,15-12-16)13-10-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-chloroethyl-heptyl-methyl-pentylazanium chloride?
2-chloroethyl-heptyl-methyl-pentylazanium chloride has a molecular weight of 298.34 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-heptyl-methyl-pentylazanium chloride is sourced from PubChem (CID 139956097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).