methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

C33H33ClN11O6+ — CID 162752136

About methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate

methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 162752136) has the molecular formula C33H33ClN11O6+ and a molecular weight of 715.15 g/mol. Its IUPAC name is methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• PubChem CID: 162752136
• Molecular Formula: C33H33ClN11O6+
• Molecular Weight: 715.15 g/mol
• Exact Mass: 714.23
• IUPAC Name: methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
• SMILES: CCOC(=O)c1ccc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2Cl)cc1NC(=O)c1ccc(NN)[n+](N)n1
• InChI: InChI=1S/C33H32ClN11O6/c1-3-51-33(49)21-8-7-19(15-26(21)38-31(47)25-10-11-28(40-35)45(36)43-25)5-4-6-20-16-27(22(17-23(20)34)32(48)50-2)39-30(46)24-9-12-29(42-41-24)44-14-13-37-18-44/h7-18H,3-6,36H2,1-2H3,(H4,35,38,39,43,46,47,48,49)/p+1
• InChIKey: DZNINNHDOXBHDO-UHFFFAOYSA-O
• XLogP: 2.64
• TPSA: 235.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.15
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The IUPAC name of methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate (CID 162752136) is methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate.

What is the SMILES notation for methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The canonical SMILES for methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)OC)cc2Cl)cc1NC(=O)c1ccc(NN)[n+](N)n1.

What is the InChIKey of methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

The InChIKey is DZNINNHDOXBHDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32ClN11O6/c1-3-51-33(49)21-8-7-19(15-26(21)38-31(47)25-10-11-28(40-35)45(36)43-25)5-4-6-20-16-27(22(17-23(20)34)32(48)50-2)39-30(46)24-9-12-29(42-41-24)44-14-13-37-18-44/h7-18H,3-6,36H2,1-2H3,(H4,35,38,39,43,46,47,48,49)/p+1.

What are the key properties of methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate?

methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 715.15 g/mol, XLogP of 2.64, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-[(1-amino-6-hydrazinylpyridazin-1-ium-3-carbonyl)amino]-4-ethoxycarbonylphenyl]propyl]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 162752136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).