1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride

C9H13ClN2 — CID 139030566

IUPAC1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride
SMILESC=C(C)C[n+]1ccccc1N.[Cl-]
InChIInChI=1S/C9H12N2.ClH/c1-8(2)7-11-6-4-3-5-9(11)10;/h3-6,10H,1,7H2,2H3;1H
InChIKeyHYDCJMADUDGRNW-UHFFFAOYSA-N
MW184.67 g/mol
LogP-1.86
Rot. Bonds2

About 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride

1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride (PubChem CID 139030566) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride
PubChem CID139030566
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride
SMILESC=C(C)C[n+]1ccccc1N.[Cl-]
InChIInChI=1S/C9H12N2.ClH/c1-8(2)7-11-6-4-3-5-9(11)10;/h3-6,10H,1,7H2,2H3;1H
InChIKeyHYDCJMADUDGRNW-UHFFFAOYSA-N
XLogP-1.86
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride?
The IUPAC name of 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride (CID 139030566) is 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride.
What is the SMILES notation for 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride?
The canonical SMILES for 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride is C=C(C)C[n+]1ccccc1N.[Cl-].
What is the InChIKey of 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride?
The InChIKey is HYDCJMADUDGRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.ClH/c1-8(2)7-11-6-4-3-5-9(11)10;/h3-6,10H,1,7H2,2H3;1H.
What are the key properties of 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride?
1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride has a molecular weight of 184.67 g/mol, XLogP of -1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)pyridin-1-ium-2-amine chloride is sourced from PubChem (CID 139030566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).