3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride

C10H24Cl2N2 — CID 23347575

IUPAC3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride
SMILESCN(CCCCl)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H24ClN2.ClH/c1-12(8-5-7-11)9-6-10-13(2,3)4;/h5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyZPMOYPDFCWISRH-UHFFFAOYSA-M
MW243.22 g/mol
LogP-1.35
Rot. Bonds7

About 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride

3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride (PubChem CID 23347575) has the molecular formula C10H24Cl2N2 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride
PubChem CID23347575
Molecular FormulaC10H24Cl2N2
Molecular Weight243.22 g/mol
Exact Mass242.13
IUPAC Name3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride
SMILESCN(CCCCl)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H24ClN2.ClH/c1-12(8-5-7-11)9-6-10-13(2,3)4;/h5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyZPMOYPDFCWISRH-UHFFFAOYSA-M
XLogP-1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride (CID 23347575) is 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride is CN(CCCCl)CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride?
The InChIKey is ZPMOYPDFCWISRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24ClN2.ClH/c1-12(8-5-7-11)9-6-10-13(2,3)4;/h5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride?
3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride has a molecular weight of 243.22 g/mol, XLogP of -1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 23347575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).