sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide

C105H118ClN34NaO17 — CID 172950703

About sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide

sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide (PubChem CID 172950703) has the molecular formula C105H118ClN34NaO17 and a molecular weight of 2186.76 g/mol. Its IUPAC name is sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;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;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide
• PubChem CID: 172950703
• Molecular Formula: C105H118ClN34NaO17
• Molecular Weight: 2186.76 g/mol
• Exact Mass: 2184.90
• IUPAC Name: sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide
• SMILES: C.C.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.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C.Nc1ccccn1.[Na+].[OH-]
• InChI: InChI=1S/C21H22N8O3.C21H22N6O3.2C19H18N6O3.C16H17ClN4O3.C5H6N2.C2H6N2O.2CH4.Na.H2O/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3;1-4-30-21(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;;;;/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27);5-12H,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);2*1H4;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: GPYBZTSXQNEIAD-UHFFFAOYSA-M
• XLogP: 12.36
• TPSA: 753.63 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.76
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	42

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;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;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide (CID 172950703) is sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;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;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;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;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide is C.C.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.CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1cccc(C(=O)O/N=C(/C)N)c1C.Nc1ccccn1.[Na+].[OH-].

What is the InChIKey of sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide?

The InChIKey is GPYBZTSXQNEIAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N8O3.C21H22N6O3.2C19H18N6O3.C16H17ClN4O3.C5H6N2.C2H6N2O.2CH4.Na.H2O/c1-12-14(21(31)32-29-13(2)22)7-6-8-15(12)25-16-11-18(26-17-9-4-5-10-24-17)27-28-19(16)20(30)23-3;1-4-30-21(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;;;;/h4-11H,1-3H3,(H2,22,29)(H,23,30)(H2,24,25,26,27);5-12H,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);2*1H4;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;bis(2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoic acid);pyridin-2-amine;hydroxide?

sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;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 2186.76 g/mol, XLogP of 12.36, 31 rotatable bonds, 20 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(Z)-1-aminoethylideneamino] 2-methyl-3-[[3-(methylcarbamoyl)-6-(pyridin-2-ylamino)pyridazin-4-yl]amino]benzoate;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;methane;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 172950703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).