1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride

C8H12Cl2N2 — CID 10512500

IUPAC1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCN(C)c1cc[n+](CCl)cc1.[Cl-]
InChIInChI=1S/C8H12ClN2.ClH/c1-10(2)8-3-5-11(7-9)6-4-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyHGYVKOYMZXMPMG-UHFFFAOYSA-M
MW207.10 g/mol
LogP-1.76
Rot. Bonds2

About 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride

1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride (PubChem CID 10512500) has the molecular formula C8H12Cl2N2 and a molecular weight of 207.10 g/mol. Its IUPAC name is 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
PubChem CID10512500
Molecular FormulaC8H12Cl2N2
Molecular Weight207.10 g/mol
Exact Mass206.04
IUPAC Name1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCN(C)c1cc[n+](CCl)cc1.[Cl-]
InChIInChI=1S/C8H12ClN2.ClH/c1-10(2)8-3-5-11(7-9)6-4-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyHGYVKOYMZXMPMG-UHFFFAOYSA-M
XLogP-1.76
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
The IUPAC name of 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride (CID 10512500) is 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
The canonical SMILES for 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride is CN(C)c1cc[n+](CCl)cc1.[Cl-].
What is the InChIKey of 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
The InChIKey is HGYVKOYMZXMPMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12ClN2.ClH/c1-10(2)8-3-5-11(7-9)6-4-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride has a molecular weight of 207.10 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 10512500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).