3-methylpyridin-1-ium-1,2-diamine

C6H10N3+ — CID 4553263

IUPAC3-methylpyridin-1-ium-1,2-diamine
SMILESCc1ccc[n+](N)c1N
InChIInChI=1S/C6H9N3/c1-5-3-2-4-9(8)6(5)7/h2-4,7H,8H2,1H3/p+1
InChIKeyBVNYEAFGAUOZSK-UHFFFAOYSA-O
MW124.17 g/mol
LogP-0.42
Rot. Bonds

About 3-methylpyridin-1-ium-1,2-diamine

3-methylpyridin-1-ium-1,2-diamine (PubChem CID 4553263) has the molecular formula C6H10N3+ and a molecular weight of 124.17 g/mol. Its IUPAC name is 3-methylpyridin-1-ium-1,2-diamine.

Molecular Properties

Compound Name3-methylpyridin-1-ium-1,2-diamine
PubChem CID4553263
Molecular FormulaC6H10N3+
Molecular Weight124.17 g/mol
Exact Mass124.09
IUPAC Name3-methylpyridin-1-ium-1,2-diamine
SMILESCc1ccc[n+](N)c1N
InChIInChI=1S/C6H9N3/c1-5-3-2-4-9(8)6(5)7/h2-4,7H,8H2,1H3/p+1
InChIKeyBVNYEAFGAUOZSK-UHFFFAOYSA-O
XLogP-0.42
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methylpyridin-1-ium-1-amine
CID 138040519
3-methyl-1-phenylpyridin-1-ium-2-amine
CID 174842540
2-chloropyridin-1-ium-1,3-diamine
CID 21318211
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
bis(pyridin-1-ium-1,2-diamine) dibromide
CID 68555103
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
1,2-xylene
CID 173422016
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
CID 159002136
CID 159002136
CID 175394275
CID 175394275
2-methylaniline;dihydrochloride
CID 23331471
CID 67897123
CID 67897123

Frequently Asked Questions

What is the IUPAC name of 3-methylpyridin-1-ium-1,2-diamine?
The IUPAC name of 3-methylpyridin-1-ium-1,2-diamine (CID 4553263) is 3-methylpyridin-1-ium-1,2-diamine.
What is the SMILES notation for 3-methylpyridin-1-ium-1,2-diamine?
The canonical SMILES for 3-methylpyridin-1-ium-1,2-diamine is Cc1ccc[n+](N)c1N.
What is the InChIKey of 3-methylpyridin-1-ium-1,2-diamine?
The InChIKey is BVNYEAFGAUOZSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N3/c1-5-3-2-4-9(8)6(5)7/h2-4,7H,8H2,1H3/p+1.
What are the key properties of 3-methylpyridin-1-ium-1,2-diamine?
3-methylpyridin-1-ium-1,2-diamine has a molecular weight of 124.17 g/mol, XLogP of -0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyridin-1-ium-1,2-diamine is sourced from PubChem (CID 4553263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).