1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

C18H21N6O2+ — CID 167997561

IUPAC1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(N/N=C(\C)c2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H20N6O2/c1-5-11-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-12(2)13-9-7-6-8-10-13/h5-10,14H,1,11H2,2-4H3/p+1/b20-12+
InChIKeyVAMKFALJRDRNCL-UDWIEESQSA-O
MW353.41 g/mol
LogP0.86
Rot. Bonds4

About 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 167997561) has the molecular formula C18H21N6O2+ and a molecular weight of 353.41 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID167997561
Molecular FormulaC18H21N6O2+
Molecular Weight353.41 g/mol
Exact Mass353.17
IUPAC Name1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(N/N=C(\C)c2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H20N6O2/c1-5-11-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-12(2)13-9-7-6-8-10-13/h5-10,14H,1,11H2,2-4H3/p+1/b20-12+
InChIKeyVAMKFALJRDRNCL-UDWIEESQSA-O
XLogP0.86
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999744
8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 78204419
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 137265900
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592841
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
8-(butan-2-ylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78212932

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 167997561) is 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is C=CC[N+]1=C(N/N=C(\C)c2ccccc2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is VAMKFALJRDRNCL-UDWIEESQSA-O. The full InChI is InChI=1S/C18H20N6O2/c1-5-11-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-12(2)13-9-7-6-8-10-13/h5-10,14H,1,11H2,2-4H3/p+1/b20-12+.
What are the key properties of 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 353.41 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 167997561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).