1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide

C19H16N2 — CID 176753040

IUPAC1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide
SMILESCc1cccc2c(-c3ccccc3)[c-][n+]3ccn(C)c3c12
InChIInChI=1S/C19H16N2/c1-14-7-6-10-16-17(15-8-4-3-5-9-15)13-21-12-11-20(2)19(21)18(14)16/h3-12H,1-2H3
InChIKeyYJVTZRKTMRZWLC-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.69
Rot. Bonds1

About 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide

1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide (PubChem CID 176753040) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide.

Molecular Properties

Compound Name1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide
PubChem CID176753040
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide
SMILESCc1cccc2c(-c3ccccc3)[c-][n+]3ccn(C)c3c12
InChIInChI=1S/C19H16N2/c1-14-7-6-10-16-17(15-8-4-3-5-9-15)13-21-12-11-20(2)19(21)18(14)16/h3-12H,1-2H3
InChIKeyYJVTZRKTMRZWLC-UHFFFAOYSA-N
XLogP3.69
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide?
The IUPAC name of 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide (CID 176753040) is 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide.
What is the SMILES notation for 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide?
The canonical SMILES for 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide is Cc1cccc2c(-c3ccccc3)[c-][n+]3ccn(C)c3c12.
What is the InChIKey of 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide?
The InChIKey is YJVTZRKTMRZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2/c1-14-7-6-10-16-17(15-8-4-3-5-9-15)13-21-12-11-20(2)19(21)18(14)16/h3-12H,1-2H3.
What are the key properties of 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide?
1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide has a molecular weight of 272.35 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-6-phenyl-5H-imidazo[2,1-a]isoquinolin-4-ium-5-ide is sourced from PubChem (CID 176753040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).