(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone

C19H29N3O2 — CID 503637

IUPAC(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIInChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
InChIKeyKRBMMTDOLHPSPA-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.42
Rot. Bonds2

About (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 503637) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID503637
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIInChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3
InChIKeyKRBMMTDOLHPSPA-UHFFFAOYSA-N
XLogP2.42
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone (CID 503637) is (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1.
What is the InChIKey of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is KRBMMTDOLHPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-7-12-22(24)16(2)17(15)18(23)20-13-8-19(3,9-14-20)21-10-5-4-6-11-21/h7,12H,4-6,8-11,13-14H2,1-3H3.
What are the key properties of (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone?
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 331.46 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-(4-methyl-4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 503637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).