3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid

C35H34N4O5 — CID 87471003

About 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid

3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid (PubChem CID 87471003) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid
• PubChem CID: 87471003
• Molecular Formula: C35H34N4O5
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.25
• IUPAC Name: 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid
• SMILES: [H]/N=C(/c1c(CCCCC)c(CCCCC)c2c3cccc4cccc(c5cc(C(=O)O)c(C(N)=O)c1c52)c43)N1C(=O)NC1=O
• InChI: InChI=1S/C35H34N4O5/c1-3-5-7-13-19-20(14-8-6-4-2)28(31(36)39-34(43)38-35(39)44)30-27-23(17-24(33(41)42)29(30)32(37)40)21-15-9-11-18-12-10-16-22(25(18)21)26(19)27/h9-12,15-17,36H,3-8,13-14H2,1-2H3,(H2,37,40)(H,41,42)(H,38,43,44)/b36-31-
• InChIKey: PLERAQXAUQLKRE-WWIWEHRJSA-N
• XLogP: 7.47
• TPSA: 153.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid?

The IUPAC name of 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid (CID 87471003) is 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid.

What is the SMILES notation for 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid?

The canonical SMILES for 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid is [H]/N=C(/c1c(CCCCC)c(CCCCC)c2c3cccc4cccc(c5cc(C(=O)O)c(C(N)=O)c1c52)c43)N1C(=O)NC1=O.

What is the InChIKey of 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid?

The InChIKey is PLERAQXAUQLKRE-WWIWEHRJSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-3-5-7-13-19-20(14-8-6-4-2)28(31(36)39-34(43)38-35(39)44)30-27-23(17-24(33(41)42)29(30)32(37)40)21-15-9-11-18-12-10-16-22(25(18)21)26(19)27/h9-12,15-17,36H,3-8,13-14H2,1-2H3,(H2,37,40)(H,41,42)(H,38,43,44)/b36-31-.

What are the key properties of 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid?

3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid has a molecular weight of 590.68 g/mol, XLogP of 7.47, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-4-(2,4-dioxo-1,3-diazetidine-1-carboximidoyl)-5,6-dipentylperylene-2-carboxylic acid is sourced from PubChem (CID 87471003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).