sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide

C82H88ClN26NaO14 — CID 172917357

About sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide

sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide (PubChem CID 172917357) has the molecular formula C82H88ClN26NaO14 and a molecular weight of 1720.22 g/mol. Its IUPAC name is sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide
• PubChem CID: 172917357
• Molecular Formula: C82H88ClN26NaO14
• Molecular Weight: 1720.22 g/mol
• Exact Mass: 1718.66
• IUPAC Name: sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide
• SMILES: C/C(N)=N/O.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1C.CCOC(=O)c1cccc(Nc2cc(Nc3ccccn3)nnc2C(=O)NC)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.Nc1ccccn1.[Na+].[OH-]
• InChI: InChI=1S/C21H22N6O3.2C19H18N6O3.C16H17ClN4O3.C5H6N2.C2H6N2O.Na.H2O/c1-4-30-21(29)14-8-7-9-15(13(14)2)24-16-12-18(25-17-10-5-6-11-23-17)26-27-19(16)20(28)22-3;2*1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-4-24-16(23)10-6-5-7-11(9(10)2)19-12-8-13(17)20-21-14(12)15(22)18-3;6-5-3-1-2-4-7-5;1-2(3)4-5;;/h5-12H,4H2,1-3H3,(H,22,28)(H2,23,24,25,26);2*3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);5-8H,4H2,1-3H3,(H,18,22)(H,19,20);1-4H,(H2,6,7);5H,1H3,(H2,3,4);;1H2/q;;;;;;+1;/p-1
• InChIKey: ZYQKRXCMHYYRRR-UHFFFAOYSA-M
• XLogP: 8.62
• TPSA: 597.12 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.22
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide?

The IUPAC name of sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide (CID 172917357) is sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide.

What is the SMILES notation for sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide?

The canonical SMILES for sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide is C/C(N)=N/O.CCOC(=O)c1cccc(Nc2cc(Cl)nnc2C(=O)NC)c1C.CCOC(=O)c1cccc(Nc2cc(Nc3ccccn3)nnc2C(=O)NC)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O)c1C.Nc1ccccn1.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide?

The InChIKey is ZYQKRXCMHYYRRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N6O3.2C19H18N6O3.C16H17ClN4O3.C5H6N2.C2H6N2O.Na.H2O/c1-4-30-21(29)14-8-7-9-15(13(14)2)24-16-12-18(25-17-10-5-6-11-23-17)26-27-19(16)20(28)22-3;2*1-11-12(19(27)28)6-5-7-13(11)22-14-10-16(23-15-8-3-4-9-21-15)24-25-17(14)18(26)20-2;1-4-24-16(23)10-6-5-7-11(9(10)2)19-12-8-13(17)20-21-14(12)15(22)18-3;6-5-3-1-2-4-7-5;1-2(3)4-5;;/h5-12H,4H2,1-3H3,(H,22,28)(H2,23,24,25,26);2*3-10H,1-2H3,(H,20,26)(H,27,28)(H2,21,22,23,24);5-8H,4H2,1-3H3,(H,18,22)(H,19,20);1-4H,(H2,6,7);5H,1H3,(H2,3,4);;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide?

sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide has a molecular weight of 1720.22 g/mol, XLogP of 8.62, 24 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]-2-methylbenzoate;ethyl 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;N'-hydroxyethanimidamide;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide is sourced from PubChem (CID 172917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).