N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C32H33N4O4+ — CID 5107612

About N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 5107612) has the molecular formula C32H33N4O4+ and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
• PubChem CID: 5107612
• Molecular Formula: C32H33N4O4+
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
• SMILES: CCOc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1C[NH+]1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C32H32N4O4/c1-2-40-30-11-10-21(16-33-34-32(39)27-14-23-6-3-4-7-24(23)15-29(27)37)12-26(30)20-35-17-22-13-25(19-35)28-8-5-9-31(38)36(28)18-22/h3-12,14-16,22,25,37H,2,13,17-20H2,1H3,(H,34,39)/p+1
• InChIKey: OBGFIHQVJYJBAC-UHFFFAOYSA-O
• XLogP: 3.07
• TPSA: 97.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?

The IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 5107612) is N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?

The canonical SMILES for N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is CCOc1ccc(C=NNC(=O)c2cc3ccccc3cc2O)cc1C[NH+]1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?

The InChIKey is OBGFIHQVJYJBAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N4O4/c1-2-40-30-11-10-21(16-33-34-32(39)27-14-23-6-3-4-7-24(23)15-29(27)37)12-26(30)20-35-17-22-13-25(19-35)28-8-5-9-31(38)36(28)18-22/h3-12,14-16,22,25,37H,2,13,17-20H2,1H3,(H,34,39)/p+1.

What are the key properties of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?

N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 5107612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).