1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride

C9H15ClN2 — CID 15935242

IUPAC1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCC[n+]1ccc(N(C)C)cc1.[Cl-]
InChIInChI=1S/C9H15N2.ClH/c1-4-11-7-5-9(6-8-11)10(2)3;/h5-8H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyRKHQRPZQNLSRRV-UHFFFAOYSA-M
MW186.69 g/mol
LogP-1.94
Rot. Bonds2

About 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride

1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride (PubChem CID 15935242) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
PubChem CID15935242
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCC[n+]1ccc(N(C)C)cc1.[Cl-]
InChIInChI=1S/C9H15N2.ClH/c1-4-11-7-5-9(6-8-11)10(2)3;/h5-8H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyRKHQRPZQNLSRRV-UHFFFAOYSA-M
XLogP-1.94
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
The IUPAC name of 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride (CID 15935242) is 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
The canonical SMILES for 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride is CC[n+]1ccc(N(C)C)cc1.[Cl-].
What is the InChIKey of 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
The InChIKey is RKHQRPZQNLSRRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15N2.ClH/c1-4-11-7-5-9(6-8-11)10(2)3;/h5-8H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride has a molecular weight of 186.69 g/mol, XLogP of -1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 15935242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).