sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene

C28H29N8NaO7S-2 — CID 58357043

About sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene

sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene (PubChem CID 58357043) has the molecular formula C28H29N8NaO7S-2 and a molecular weight of 644.65 g/mol. Its IUPAC name is sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene.

Molecular Properties

• Compound Name: sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene
• PubChem CID: 58357043
• Molecular Formula: C28H29N8NaO7S-2
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.18
• IUPAC Name: sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene
• SMILES: [N-]=N/N=[C-]/SCC(=O)C(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12.[Na+].[c-]1ccccc1
• InChI: InChI=1S/C22H24N8O7S.C6H5.Na/c23-27-24-13-38-12-17(31)15(11-19(33)34)25-21(36)16-7-4-9-29-18(32)8-10-28(22(37)30(16)29)26-20(35)14-5-2-1-3-6-14;1-2-4-6-5-3-1;/h1-3,5-6,15-16H,4,7-12H2,(H,25,36)(H,26,35)(H,33,34);1-5H;/q-2;-1;+1
• InChIKey: GFQHFAVZEHOAKU-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 203.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene?

The IUPAC name of sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene (CID 58357043) is sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene.

What is the SMILES notation for sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene?

The canonical SMILES for sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene is [N-]=N/N=[C-]/SCC(=O)C(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12.[Na+].[c-]1ccccc1.

What is the InChIKey of sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene?

The InChIKey is GFQHFAVZEHOAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O7S.C6H5.Na/c23-27-24-13-38-12-17(31)15(11-19(33)34)25-21(36)16-7-4-9-29-18(32)8-10-28(22(37)30(16)29)26-20(35)14-5-2-1-3-6-14;1-2-4-6-5-3-1;/h1-3,5-6,15-16H,4,7-12H2,(H,25,36)(H,26,35)(H,33,34);1-5H;/q-2;-1;+1.

What are the key properties of sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene?

sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene has a molecular weight of 644.65 g/mol, XLogP of -1.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[[3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-carboxy-2-oxobutyl]sulfanylmethylidenehydrazinylidene]azanide;benzene is sourced from PubChem (CID 58357043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).