bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid

C36H38N4O12 — CID 75365374

About bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid

bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid (PubChem CID 75365374) has the molecular formula C36H38N4O12 and a molecular weight of 718.72 g/mol. Its IUPAC name is bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid.

Molecular Properties

• Compound Name: bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
• PubChem CID: 75365374
• Molecular Formula: C36H38N4O12
• Molecular Weight: 718.72 g/mol
• Exact Mass: 718.25
• IUPAC Name: bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
• SMILES: CC(NCc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1.CC(NCc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1.O=C(O)C(=O)O
• InChI: InChI=1S/2C17H18N2O4.C2H2O4/c2*1-12(17-11-22-15-4-2-3-5-16(15)23-17)18-10-13-6-8-14(9-7-13)19(20)21;3-1(4)2(5)6/h2*2-9,12,17-18H,10-11H2,1H3;(H,3,4)(H,5,6)
• InChIKey: UFFQYJIQBYALDB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 221.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid?

The IUPAC name of bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid (CID 75365374) is bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid.

What is the SMILES notation for bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid?

The canonical SMILES for bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid is CC(NCc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1.CC(NCc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1.O=C(O)C(=O)O.

What is the InChIKey of bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid?

The InChIKey is UFFQYJIQBYALDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2O4.C2H2O4/c2*1-12(17-11-22-15-4-2-3-5-16(15)23-17)18-10-13-6-8-14(9-7-13)19(20)21;3-1(4)2(5)6/h2*2-9,12,17-18H,10-11H2,1H3;(H,3,4)(H,5,6).

What are the key properties of bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid?

bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid has a molecular weight of 718.72 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid is sourced from PubChem (CID 75365374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).