6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione

C17H18N5O3+ — CID 3321511

IUPAC6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione
SMILESCc1ccc(N2C(=O)C[n+]3c2[nH]c2c3c(=O)n(C)c(=O)n2C)cc1C
InChIInChI=1S/C17H17N5O3/c1-9-5-6-11(7-10(9)2)22-12(23)8-21-13-14(18-16(21)22)19(3)17(25)20(4)15(13)24/h5-7H,8H2,1-4H3/p+1
InChIKeyJOJAAUIXDNLTMY-UHFFFAOYSA-O
MW340.36 g/mol
LogP0.15
Rot. Bonds1

About 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione

6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione (PubChem CID 3321511) has the molecular formula C17H18N5O3+ and a molecular weight of 340.36 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione
PubChem CID3321511
Molecular FormulaC17H18N5O3+
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione
SMILESCc1ccc(N2C(=O)C[n+]3c2[nH]c2c3c(=O)n(C)c(=O)n2C)cc1C
InChIInChI=1S/C17H17N5O3/c1-9-5-6-11(7-10(9)2)22-12(23)8-21-13-14(18-16(21)22)19(3)17(25)20(4)15(13)24/h5-7H,8H2,1-4H3/p+1
InChIKeyJOJAAUIXDNLTMY-UHFFFAOYSA-O
XLogP0.15
TPSA83.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione?
The IUPAC name of 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione (CID 3321511) is 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione?
The canonical SMILES for 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione is Cc1ccc(N2C(=O)C[n+]3c2[nH]c2c3c(=O)n(C)c(=O)n2C)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione?
The InChIKey is JOJAAUIXDNLTMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N5O3/c1-9-5-6-11(7-10(9)2)22-12(23)8-21-13-14(18-16(21)22)19(3)17(25)20(4)15(13)24/h5-7H,8H2,1-4H3/p+1.
What are the key properties of 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione?
6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione has a molecular weight of 340.36 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione is sourced from PubChem (CID 3321511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).