2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide

C15H24N7O3+ — CID 73327619

IUPAC2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCCC3)N2CC(=O)NN)N(C)C1=O
InChIInChI=1S/C15H23N7O3/c1-19-12-11(13(24)20(2)15(19)25)22(9-10(23)18-16)14(17-12)21-7-5-3-4-6-8-21/h11H,3-9,16H2,1-2H3/p+1
InChIKeyZIJPJSMGWOGFDA-UHFFFAOYSA-O
MW350.40 g/mol
LogP-1.47
Rot. Bonds2

About 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide

2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide (PubChem CID 73327619) has the molecular formula C15H24N7O3+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide.

Molecular Properties

Compound Name2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide
PubChem CID73327619
Molecular FormulaC15H24N7O3+
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCCC3)N2CC(=O)NN)N(C)C1=O
InChIInChI=1S/C15H23N7O3/c1-19-12-11(13(24)20(2)15(19)25)22(9-10(23)18-16)14(17-12)21-7-5-3-4-6-8-21/h11H,3-9,16H2,1-2H3/p+1
InChIKeyZIJPJSMGWOGFDA-UHFFFAOYSA-O
XLogP-1.47
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetohydrazide
CID 71651412
2-(1,3-dimethyl-2,6-dioxo-8-piperidin-1-ium-1-ylidene-5H-purin-7-yl)acetohydrazide
CID 73327618
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide
CID 73327957
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide;hydrate
CID 75098501
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetohydrazide
CID 75098502
8-Butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 75609018
8-(ethylamino)-7-hexyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202610
8-(Azepan-1-yl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 78203620
2-[8-(Azepan-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 78203643
2-(1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-9-yl)acetohydrazide
CID 78204475
8-(Azepan-1-yl)-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78205920
8-hydrazinyl-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78207544

Frequently Asked Questions

What is the IUPAC name of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide?
The IUPAC name of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide (CID 73327619) is 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide.
What is the SMILES notation for 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide?
The canonical SMILES for 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide is CN1C(=O)C2C(=NC(=[N+]3CCCCCC3)N2CC(=O)NN)N(C)C1=O.
What is the InChIKey of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide?
The InChIKey is ZIJPJSMGWOGFDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N7O3/c1-19-12-11(13(24)20(2)15(19)25)22(9-10(23)18-16)14(17-12)21-7-5-3-4-6-8-21/h11H,3-9,16H2,1-2H3/p+1.
What are the key properties of 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide?
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide has a molecular weight of 350.40 g/mol, XLogP of -1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetohydrazide is sourced from PubChem (CID 73327619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).