1,1-dimethyl-2H-pyridin-1-ium chloride

C7H12ClN — CID 19834592

IUPAC1,1-dimethyl-2H-pyridin-1-ium chloride
SMILESC[N+]1(C)C=CC=CC1.[Cl-]
InChIInChI=1S/C7H12N.ClH/c1-8(2)6-4-3-5-7-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyBTINZZQVIGNWJQ-UHFFFAOYSA-M
MW145.63 g/mol
LogP-1.85
Rot. Bonds

About 1,1-dimethyl-2H-pyridin-1-ium chloride

1,1-dimethyl-2H-pyridin-1-ium chloride (PubChem CID 19834592) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is 1,1-dimethyl-2H-pyridin-1-ium chloride.

Molecular Properties

Compound Name1,1-dimethyl-2H-pyridin-1-ium chloride
PubChem CID19834592
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name1,1-dimethyl-2H-pyridin-1-ium chloride
SMILESC[N+]1(C)C=CC=CC1.[Cl-]
InChIInChI=1S/C7H12N.ClH/c1-8(2)6-4-3-5-7-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1
InChIKeyBTINZZQVIGNWJQ-UHFFFAOYSA-M
XLogP-1.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2H-pyridin-1-ium chloride?
The IUPAC name of 1,1-dimethyl-2H-pyridin-1-ium chloride (CID 19834592) is 1,1-dimethyl-2H-pyridin-1-ium chloride.
What is the SMILES notation for 1,1-dimethyl-2H-pyridin-1-ium chloride?
The canonical SMILES for 1,1-dimethyl-2H-pyridin-1-ium chloride is C[N+]1(C)C=CC=CC1.[Cl-].
What is the InChIKey of 1,1-dimethyl-2H-pyridin-1-ium chloride?
The InChIKey is BTINZZQVIGNWJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N.ClH/c1-8(2)6-4-3-5-7-8;/h3-6H,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-2H-pyridin-1-ium chloride?
1,1-dimethyl-2H-pyridin-1-ium chloride has a molecular weight of 145.63 g/mol, XLogP of -1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2H-pyridin-1-ium chloride is sourced from PubChem (CID 19834592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).