4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium

C16H20N2+2 — CID 52914672

IUPAC4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium
SMILESCc1cc[n+](C/C=C/C[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C16H20N2/c1-15-5-11-17(12-6-15)9-3-4-10-18-13-7-16(2)8-14-18/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+
InChIKeyQVUAPPROKANSGH-ONEGZZNKSA-N
MW240.35 g/mol
LogP2.13
Rot. Bonds4

About 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium

4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium (PubChem CID 52914672) has the molecular formula C16H20N2+2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium
PubChem CID52914672
Molecular FormulaC16H20N2+2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium
SMILESCc1cc[n+](C/C=C/C[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C16H20N2/c1-15-5-11-17(12-6-15)9-3-4-10-18-13-7-16(2)8-14-18/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+
InChIKeyQVUAPPROKANSGH-ONEGZZNKSA-N
XLogP2.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium 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 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium (CID 52914672) is 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium is Cc1cc[n+](C/C=C/C[n+]2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
The InChIKey is QVUAPPROKANSGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20N2/c1-15-5-11-17(12-6-15)9-3-4-10-18-13-7-16(2)8-14-18/h3-8,11-14H,9-10H2,1-2H3/q+2/b4-3+.
What are the key properties of 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium?
4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium has a molecular weight of 240.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(E)-4-(4-methylpyridin-1-ium-1-yl)but-2-enyl]pyridin-1-ium is sourced from PubChem (CID 52914672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).