benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride

C48H67Cl2N7O10 — CID 158054204

About benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride

benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride (PubChem CID 158054204) has the molecular formula C48H67Cl2N7O10 and a molecular weight of 973.01 g/mol. Its IUPAC name is benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride.

Molecular Properties

• Compound Name: benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride
• PubChem CID: 158054204
• Molecular Formula: C48H67Cl2N7O10
• Molecular Weight: 973.01 g/mol
• Exact Mass: 971.43
• IUPAC Name: benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride
• SMILES: CCOC(=O)CC(C)OCC.CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cccn1N.CCOC(=O)c1cnn2cccc2c1Cl.CC[N+](CC)(CC)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C13H22N.C10H9ClN2O2.C10H10N2O3.C8H16O3.C7H10N2O2.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-4-10-7(3)6-8(9)11-5-2;1-2-11-7(10)6-4-3-5-9(6)8;/h7-11H,4-6,12H2,1-3H3;3-6H,2H2,1H3;3-6,11H,2H2,1H3;7H,4-6H2,1-3H3;3-5H,2,8H2,1H3;1H/q+1;;;;;/p-1
• InChIKey: KQLAKQSUXGQJDZ-UHFFFAOYSA-M
• XLogP: 4.78
• TPSA: 199.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.01
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride?

The IUPAC name of benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride (CID 158054204) is benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride.

What is the SMILES notation for benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride?

The canonical SMILES for benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride is CCOC(=O)CC(C)OCC.CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cccn1N.CCOC(=O)c1cnn2cccc2c1Cl.CC[N+](CC)(CC)Cc1ccccc1.[Cl-].

What is the InChIKey of benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride?

The InChIKey is KQLAKQSUXGQJDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C10H9ClN2O2.C10H10N2O3.C8H16O3.C7H10N2O2.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13;1-4-10-7(3)6-8(9)11-5-2;1-2-11-7(10)6-4-3-5-9(6)8;/h7-11H,4-6,12H2,1-3H3;3-6H,2H2,1H3;3-6,11H,2H2,1H3;7H,4-6H2,1-3H3;3-5H,2,8H2,1H3;1H/q+1;;;;;/p-1.

What are the key properties of benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride?

benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride has a molecular weight of 973.01 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl(triethyl)azanium;ethyl 1-aminopyrrole-2-carboxylate;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 3-ethoxybutanoate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;chloride is sourced from PubChem (CID 158054204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).