sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate

C124H157ClN33NaO10 — CID 157123813

About sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate

sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate (PubChem CID 157123813) has the molecular formula C124H157ClN33NaO10 and a molecular weight of 2328.28 g/mol. Its IUPAC name is sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate.

Molecular Properties

• Compound Name: sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate
• PubChem CID: 157123813
• Molecular Formula: C124H157ClN33NaO10
• Molecular Weight: 2328.28 g/mol
• Exact Mass: 2326.24
• IUPAC Name: sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate
• SMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1N(C)c1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1N(C)c1ccnn2cccc12.CNC1CN(Cc2ccccc2)CCC1C.N.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1Cl.[C-]#[N+]c1cnn2cccc2c1N(C)C1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1N(C)C1CN(C(=O)CC#N)CCC1C.[Na+].[OH-]
• InChI: InChI=1S/C22H27N5O.C22H25N5.C21H26N4.C18H23N7O.C18H22N6O2.C14H22N2.C8H4ClN3.CO2.H3N.Na.H2O2.2H2O/c1-16-10-12-26(14-17-7-4-3-5-8-17)15-20(16)25(2)21-18(22(23)28)13-24-27-11-6-9-19(21)27;1-17-11-13-26(15-18-8-5-4-6-9-18)16-21(17)25(3)22-19(23-2)14-24-27-12-7-10-20(22)27;1-17-11-14-24(15-18-7-4-3-5-8-18)16-21(17)23(2)19-10-12-22-25-13-6-9-20(19)25;1-12-6-9-24(16(26)5-7-19)11-15(12)23(2)17-13(18(20)21)10-22-25-8-3-4-14(17)25;1-12-6-9-23(16(25)5-7-19)11-15(12)22(2)17-13(18(20)26)10-21-24-8-3-4-14(17)24;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-10-6-5-11-12-4-2-3-7(12)8(6)9;2-1-3;;;1-2;;/h3-9,11,13,16,20H,10,12,14-15H2,1-2H3,(H2,23,28);4-10,12,14,17,21H,11,13,15-16H2,1,3H3;3-10,12-13,17,21H,11,14-16H2,1-2H3;3-4,8,10,12,15H,5-6,9,11H2,1-2H3,(H3,20,21);3-4,8,10,12,15H,5-6,9,11H2,1-2H3,(H2,20,26);3-7,12,14-15H,8-11H2,1-2H3;2-5H;;1H3;;1-2H;2*1H2/q;;;;;;;;;+1;;;/p-1
• InChIKey: KMVSUVLAKRLTCP-UHFFFAOYSA-M
• XLogP: 13.17
• TPSA: 549.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2328.28
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate?

The IUPAC name of sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate (CID 157123813) is sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate.

What is the SMILES notation for sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate?

The canonical SMILES for sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate is CC1CCN(C(=O)CC#N)CC1N(C)c1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1N(C)c1c(C(N)=O)cnn2cccc12.CC1CCN(Cc2ccccc2)CC1N(C)c1ccnn2cccc12.CNC1CN(Cc2ccccc2)CCC1C.N.O.O=C=O.OO.[C-]#[N+]c1cnn2cccc2c1Cl.[C-]#[N+]c1cnn2cccc2c1N(C)C1CN(Cc2ccccc2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1N(C)C1CN(C(=O)CC#N)CCC1C.[Na+].[OH-].

What is the InChIKey of sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate?

The InChIKey is KMVSUVLAKRLTCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N5O.C22H25N5.C21H26N4.C18H23N7O.C18H22N6O2.C14H22N2.C8H4ClN3.CO2.H3N.Na.H2O2.2H2O/c1-16-10-12-26(14-17-7-4-3-5-8-17)15-20(16)25(2)21-18(22(23)28)13-24-27-11-6-9-19(21)27;1-17-11-13-26(15-18-8-5-4-6-9-18)16-21(17)25(3)22-19(23-2)14-24-27-12-7-10-20(22)27;1-17-11-14-24(15-18-7-4-3-5-8-18)16-21(17)23(2)19-10-12-22-25-13-6-9-20(19)25;1-12-6-9-24(16(26)5-7-19)11-15(12)23(2)17-13(18(20)21)10-22-25-8-3-4-14(17)25;1-12-6-9-23(16(25)5-7-19)11-15(12)22(2)17-13(18(20)26)10-21-24-8-3-4-14(17)24;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-10-6-5-11-12-4-2-3-7(12)8(6)9;2-1-3;;;1-2;;/h3-9,11,13,16,20H,10,12,14-15H2,1-2H3,(H2,23,28);4-10,12,14,17,21H,11,13,15-16H2,1,3H3;3-10,12-13,17,21H,11,14-16H2,1-2H3;3-4,8,10,12,15H,5-6,9,11H2,1-2H3,(H3,20,21);3-4,8,10,12,15H,5-6,9,11H2,1-2H3,(H2,20,26);3-7,12,14-15H,8-11H2,1-2H3;2-5H;;1H3;;1-2H;2*1H2/q;;;;;;;;;+1;;;/p-1.

What are the key properties of sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate?

sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate has a molecular weight of 2328.28 g/mol, XLogP of 13.17, 24 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;1-benzyl-N,4-dimethylpiperidin-3-amine;N-(1-benzyl-4-methylpiperidin-3-yl)-3-isocyano-N-methylpyrrolo[1,2-b]pyridazin-4-amine;4-[(1-benzyl-4-methylpiperidin-3-yl)-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;N-(1-benzyl-4-methylpiperidin-3-yl)-N-methylpyrrolo[1,2-b]pyridazin-4-amine;carbon dioxide;4-chloro-3-isocyanopyrrolo[1,2-b]pyridazine;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;hydrogen peroxide;hydroxide;hydrate is sourced from PubChem (CID 157123813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).