3-chloropropyl(dimethyl)azanium chloride

C5H13Cl2N — CID 11105619

IUPAC3-chloropropyl(dimethyl)azanium chloride
SMILESC[NH+](C)CCCCl.[Cl-]
InChIInChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H
InChIKeyLJQNMDZRCXJETK-UHFFFAOYSA-N
MW158.07 g/mol
LogP-3.24
Rot. Bonds3

About 3-chloropropyl(dimethyl)azanium chloride

3-chloropropyl(dimethyl)azanium chloride (PubChem CID 11105619) has the molecular formula C5H13Cl2N and a molecular weight of 158.07 g/mol. Its IUPAC name is 3-chloropropyl(dimethyl)azanium chloride.

Molecular Properties

Compound Name3-chloropropyl(dimethyl)azanium chloride
PubChem CID11105619
Molecular FormulaC5H13Cl2N
Molecular Weight158.07 g/mol
Exact Mass157.04
IUPAC Name3-chloropropyl(dimethyl)azanium chloride
SMILESC[NH+](C)CCCCl.[Cl-]
InChIInChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H
InChIKeyLJQNMDZRCXJETK-UHFFFAOYSA-N
XLogP-3.24
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl(dimethyl)azanium chloride?
The IUPAC name of 3-chloropropyl(dimethyl)azanium chloride (CID 11105619) is 3-chloropropyl(dimethyl)azanium chloride.
What is the SMILES notation for 3-chloropropyl(dimethyl)azanium chloride?
The canonical SMILES for 3-chloropropyl(dimethyl)azanium chloride is C[NH+](C)CCCCl.[Cl-].
What is the InChIKey of 3-chloropropyl(dimethyl)azanium chloride?
The InChIKey is LJQNMDZRCXJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H.
What are the key properties of 3-chloropropyl(dimethyl)azanium chloride?
3-chloropropyl(dimethyl)azanium chloride has a molecular weight of 158.07 g/mol, XLogP of -3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl(dimethyl)azanium chloride is sourced from PubChem (CID 11105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).