2,3-dichloropropyl(trimethyl)azanium

C6H14Cl2N+ — CID 23318466

IUPAC2,3-dichloropropyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(Cl)CCl
InChIInChI=1S/C6H14Cl2N/c1-9(2,3)5-6(8)4-7/h6H,4-5H2,1-3H3/q+1
InChIKeyNWLCUFPIXPGLNY-UHFFFAOYSA-N
MW171.09 g/mol
LogP1.54
Rot. Bonds3

About 2,3-dichloropropyl(trimethyl)azanium

2,3-dichloropropyl(trimethyl)azanium (PubChem CID 23318466) has the molecular formula C6H14Cl2N+ and a molecular weight of 171.09 g/mol. Its IUPAC name is 2,3-dichloropropyl(trimethyl)azanium.

Molecular Properties

Compound Name2,3-dichloropropyl(trimethyl)azanium
PubChem CID23318466
Molecular FormulaC6H14Cl2N+
Molecular Weight171.09 g/mol
Exact Mass170.05
IUPAC Name2,3-dichloropropyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(Cl)CCl
InChIInChI=1S/C6H14Cl2N/c1-9(2,3)5-6(8)4-7/h6H,4-5H2,1-3H3/q+1
InChIKeyNWLCUFPIXPGLNY-UHFFFAOYSA-N
XLogP1.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.09
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloropropyl(trimethyl)azanium?
The IUPAC name of 2,3-dichloropropyl(trimethyl)azanium (CID 23318466) is 2,3-dichloropropyl(trimethyl)azanium.
What is the SMILES notation for 2,3-dichloropropyl(trimethyl)azanium?
The canonical SMILES for 2,3-dichloropropyl(trimethyl)azanium is C[N+](C)(C)CC(Cl)CCl.
What is the InChIKey of 2,3-dichloropropyl(trimethyl)azanium?
The InChIKey is NWLCUFPIXPGLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14Cl2N/c1-9(2,3)5-6(8)4-7/h6H,4-5H2,1-3H3/q+1.
What are the key properties of 2,3-dichloropropyl(trimethyl)azanium?
2,3-dichloropropyl(trimethyl)azanium has a molecular weight of 171.09 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloropropyl(trimethyl)azanium is sourced from PubChem (CID 23318466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).