8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

C24H28N7O2+ — CID 156589643

IUPAC8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(C[N+]2=C(N/N=C/c3ccc(N(C)C)cc3)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C24H27N7O2/c1-16-6-8-18(9-7-16)15-31-20-21(29(4)24(33)30(5)22(20)32)26-23(31)27-25-14-17-10-12-19(13-11-17)28(2)3/h6-14,20H,15H2,1-5H3/p+1/b25-14+
InChIKeySCTVNLSIPAUXGP-AFUMVMLFSA-O
MW446.54 g/mol
LogP1.86
Rot. Bonds5

About 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione

8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 156589643) has the molecular formula C24H28N7O2+ and a molecular weight of 446.54 g/mol. Its IUPAC name is 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID156589643
Molecular FormulaC24H28N7O2+
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(C[N+]2=C(N/N=C/c3ccc(N(C)C)cc3)N=C3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C24H27N7O2/c1-16-6-8-18(9-7-16)15-31-20-21(29(4)24(33)30(5)22(20)32)26-23(31)27-25-14-17-10-12-19(13-11-17)28(2)3/h6-14,20H,15H2,1-5H3/p+1/b25-14+
InChIKeySCTVNLSIPAUXGP-AFUMVMLFSA-O
XLogP1.86
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156589644
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167997844
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 137265900
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156590038
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212695
1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 167997561

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione (CID 156589643) is 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is Cc1ccc(C[N+]2=C(N/N=C/c3ccc(N(C)C)cc3)N=C3C2C(=O)N(C)C(=O)N3C)cc1.
What is the InChIKey of 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is SCTVNLSIPAUXGP-AFUMVMLFSA-O. The full InChI is InChI=1S/C24H27N7O2/c1-16-6-8-18(9-7-16)15-31-20-21(29(4)24(33)30(5)22(20)32)26-23(31)27-25-14-17-10-12-19(13-11-17)28(2)3/h6-14,20H,15H2,1-5H3/p+1/b25-14+.
What are the key properties of 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione?
8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 446.54 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156589643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).