4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid

C29H24N4O7 — CID 134537854

About 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid

4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid (PubChem CID 134537854) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 134537854
• Molecular Formula: C29H24N4O7
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.16
• IUPAC Name: 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)NC(Cc4ccc(C(=O)O)cc4)C(=O)O)cccc3c2)cc1
• InChI: InChI=1S/C29H24N4O7/c30-29(31)32-20-10-8-18(9-11-20)28(39)40-21-12-13-22-19(15-21)2-1-3-23(22)25(34)33-24(27(37)38)14-16-4-6-17(7-5-16)26(35)36/h1-13,15,24H,14H2,(H,33,34)(H,35,36)(H,37,38)(H4,30,31,32)
• InChIKey: PHQUSIJEABTICC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 194.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid (CID 134537854) is 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)NC(Cc4ccc(C(=O)O)cc4)C(=O)O)cccc3c2)cc1.

What is the InChIKey of 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is PHQUSIJEABTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7/c30-29(31)32-20-10-8-18(9-11-20)28(39)40-21-12-13-22-19(15-21)2-1-3-23(22)25(34)33-24(27(37)38)14-16-4-6-17(7-5-16)26(35)36/h1-13,15,24H,14H2,(H,33,34)(H,35,36)(H,37,38)(H4,30,31,32).

What are the key properties of 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?

4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 540.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 134537854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).