5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid

C24H15N3O6 — CID 154265752

IUPAC5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid
SMILESNC(=O)c1c(C(=O)O)c2c(C(=O)O)c(N)cc3c4cccc5cccc(c(c1C(N)=O)c23)c54
InChIInChI=1S/C24H15N3O6/c25-12-7-11-9-5-1-3-8-4-2-6-10(13(8)9)14-15(11)17(16(12)23(30)31)20(24(32)33)19(22(27)29)18(14)21(26)28/h1-7H,25H2,(H2,26,28)(H2,27,29)(H,30,31)(H,32,33)
InChIKeyVNBJPFVSALVMIT-UHFFFAOYSA-N
MW441.40 g/mol
LogP2.91
Rot. Bonds4

About 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid

5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid (PubChem CID 154265752) has the molecular formula C24H15N3O6 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid
PubChem CID154265752
Molecular FormulaC24H15N3O6
Molecular Weight441.40 g/mol
Exact Mass441.10
IUPAC Name5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid
SMILESNC(=O)c1c(C(=O)O)c2c(C(=O)O)c(N)cc3c4cccc5cccc(c(c1C(N)=O)c23)c54
InChIInChI=1S/C24H15N3O6/c25-12-7-11-9-5-1-3-8-4-2-6-10(13(8)9)14-15(11)17(16(12)23(30)31)20(24(32)33)19(22(27)29)18(14)21(26)28/h1-7H,25H2,(H2,26,28)(H2,27,29)(H,30,31)(H,32,33)
InChIKeyVNBJPFVSALVMIT-UHFFFAOYSA-N
XLogP2.91
TPSA186.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid?
The IUPAC name of 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid (CID 154265752) is 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid.
What is the SMILES notation for 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid?
The canonical SMILES for 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid is NC(=O)c1c(C(=O)O)c2c(C(=O)O)c(N)cc3c4cccc5cccc(c(c1C(N)=O)c23)c54.
What is the InChIKey of 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid?
The InChIKey is VNBJPFVSALVMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O6/c25-12-7-11-9-5-1-3-8-4-2-6-10(13(8)9)14-15(11)17(16(12)23(30)31)20(24(32)33)19(22(27)29)18(14)21(26)28/h1-7H,25H2,(H2,26,28)(H2,27,29)(H,30,31)(H,32,33).
What are the key properties of 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid?
5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid is sourced from PubChem (CID 154265752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).