3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid

C29H24N4O7 — CID 85469850

IUPAC3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)cccc3c2)cc1
InChIInChI=1S/C29H24N4O7/c30-29(31)32-21-9-7-18(8-10-21)28(39)40-22-11-12-23-19(14-22)4-2-6-24(23)26(36)33(16-25(34)35)15-17-3-1-5-20(13-17)27(37)38/h1-14H,15-16H2,(H,34,35)(H,37,38)(H4,30,31,32)
InChIKeyVVJCUUZNPKXCDJ-UHFFFAOYSA-N
MW540.53 g/mol
LogP3.39
Rot. Bonds9

About 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 85469850) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid
PubChem CID85469850
Molecular FormulaC29H24N4O7
Molecular Weight540.53 g/mol
Exact Mass540.16
IUPAC Name3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)cccc3c2)cc1
InChIInChI=1S/C29H24N4O7/c30-29(31)32-21-9-7-18(8-10-21)28(39)40-22-11-12-23-19(14-22)4-2-6-24(23)26(36)33(16-25(34)35)15-17-3-1-5-20(13-17)27(37)38/h1-14H,15-16H2,(H,34,35)(H,37,38)(H4,30,31,32)
InChIKeyVVJCUUZNPKXCDJ-UHFFFAOYSA-N
XLogP3.39
TPSA185.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid (CID 85469850) is 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)cccc3c2)cc1.
What is the InChIKey of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VVJCUUZNPKXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7/c30-29(31)32-21-9-7-18(8-10-21)28(39)40-22-11-12-23-19(14-22)4-2-6-24(23)26(36)33(16-25(34)35)15-17-3-1-5-20(13-17)27(37)38/h1-14H,15-16H2,(H,34,35)(H,37,38)(H4,30,31,32).
What are the key properties of 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid?
3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 540.53 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 85469850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).