2-chloroethyl-dimethyl-undecylazanium chloride

C15H33Cl2N — CID 139953575

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

About 2-chloroethyl-dimethyl-undecylazanium chloride

2-chloroethyl-dimethyl-undecylazanium chloride (PubChem CID 139953575) has the molecular formula C15H33Cl2N and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-chloroethyl-dimethyl-undecylazanium chloride.

Molecular Properties

Compound Name2-chloroethyl-dimethyl-undecylazanium chloride
PubChem CID139953575
Molecular FormulaC15H33Cl2N
Molecular Weight298.34 g/mol
Exact Mass297.20
IUPAC Name2-chloroethyl-dimethyl-undecylazanium chloride
SMILESCCCCCCCCCCC[N+](C)(C)CCCl.[Cl-]
InChIInChI=1S/C15H33ClN.ClH/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)15-13-16;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyJTNDMJQJTAASJH-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-decyl-dimethylazanium bromide
CID 139952688
4-chlorobutyl-heptyl-dimethylazanium
CID 54088244
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
decyl-dimethyl-nonylazanium chloride
CID 23185420
4-chlorobutyl-dimethyl-octylazanium bromide
CID 139953397
3-chloropropyl-dimethyl-octylazanium iodide
CID 139953735
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-dimethyl-tetradecylazanium
CID 13075680
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-dimethyl-undecylazanium chloride?
The IUPAC name of 2-chloroethyl-dimethyl-undecylazanium chloride (CID 139953575) is 2-chloroethyl-dimethyl-undecylazanium chloride.
What is the SMILES notation for 2-chloroethyl-dimethyl-undecylazanium chloride?
The canonical SMILES for 2-chloroethyl-dimethyl-undecylazanium chloride is CCCCCCCCCCC[N+](C)(C)CCCl.[Cl-].
What is the InChIKey of 2-chloroethyl-dimethyl-undecylazanium chloride?
The InChIKey is JTNDMJQJTAASJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33ClN.ClH/c1-4-5-6-7-8-9-10-11-12-14-17(2,3)15-13-16;/h4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-chloroethyl-dimethyl-undecylazanium chloride?
2-chloroethyl-dimethyl-undecylazanium 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-dimethyl-undecylazanium chloride is sourced from PubChem (CID 139953575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).