2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium

C17H18N3+ — CID 87742498

IUPAC2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
SMILESCc1nn(C)cc1/C=C/c1ccc2ccccc2[n+]1C
InChIInChI=1S/C17H18N3/c1-13-15(12-19(2)18-13)9-11-16-10-8-14-6-4-5-7-17(14)20(16)3/h4-12H,1-3H3/q+1
InChIKeyDLTZTOODARJEPN-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.88
Rot. Bonds2

About 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium

2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium (PubChem CID 87742498) has the molecular formula C17H18N3+ and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
PubChem CID87742498
Molecular FormulaC17H18N3+
Molecular Weight264.35 g/mol
Exact Mass264.15
IUPAC Name2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
SMILESCc1nn(C)cc1/C=C/c1ccc2ccccc2[n+]1C
InChIInChI=1S/C17H18N3/c1-13-15(12-19(2)18-13)9-11-16-10-8-14-6-4-5-7-17(14)20(16)3/h4-12H,1-3H3/q+1
InChIKeyDLTZTOODARJEPN-UHFFFAOYSA-N
XLogP2.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-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 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium (CID 87742498) is 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium is Cc1nn(C)cc1/C=C/c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium?
The InChIKey is DLTZTOODARJEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3/c1-13-15(12-19(2)18-13)9-11-16-10-8-14-6-4-5-7-17(14)20(16)3/h4-12H,1-3H3/q+1.
What are the key properties of 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium?
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium has a molecular weight of 264.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium is sourced from PubChem (CID 87742498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).