1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione

C20H20N3O3+ — CID 9183905

IUPAC1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C(=O)N(C[NH+]3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C20H19N3O3/c1-14-6-8-17(9-7-14)23-19(25)18(24)22(20(23)26)13-21-11-10-15-4-2-3-5-16(15)12-21/h2-9H,10-13H2,1H3/p+1
InChIKeyXMCFUACZOVIVFI-UHFFFAOYSA-O
MW350.40 g/mol
LogP0.89
Rot. Bonds3

About 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione

1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione (PubChem CID 9183905) has the molecular formula C20H20N3O3+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
PubChem CID9183905
Molecular FormulaC20H20N3O3+
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C(=O)N(C[NH+]3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C20H19N3O3/c1-14-6-8-17(9-7-14)23-19(25)18(24)22(20(23)26)13-21-11-10-15-4-2-3-5-16(15)12-21/h2-9H,10-13H2,1H3/p+1
InChIKeyXMCFUACZOVIVFI-UHFFFAOYSA-O
XLogP0.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione (CID 9183905) is 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione is Cc1ccc(N2C(=O)C(=O)N(C[NH+]3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
The InChIKey is XMCFUACZOVIVFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3O3/c1-14-6-8-17(9-7-14)23-19(25)18(24)22(20(23)26)13-21-11-10-15-4-2-3-5-16(15)12-21/h2-9H,10-13H2,1H3/p+1.
What are the key properties of 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione?
1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione has a molecular weight of 350.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 9183905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).