9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid

C36H38N2O6 — CID 87087651

IUPAC9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCC)c1c25)c43
InChIInChI=1S/C36H38N2O6/c1-3-5-7-9-19-37-33(39)25-15-11-21-23-13-17-27(35(41)42)32-28(36(43)44)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)38-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyRGEOJBAJNJQRPF-UHFFFAOYSA-N
MW594.71 g/mol
LogP7.75
Rot. Bonds14

About 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid

9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 87087651) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID87087651
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCC)c1c25)c43
InChIInChI=1S/C36H38N2O6/c1-3-5-7-9-19-37-33(39)25-15-11-21-23-13-17-27(35(41)42)32-28(36(43)44)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)38-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyRGEOJBAJNJQRPF-UHFFFAOYSA-N
XLogP7.75
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 87087651) is 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid is CCCCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCCCCC)c1c25)c43.
What is the InChIKey of 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is RGEOJBAJNJQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-3-5-7-9-19-37-33(39)25-15-11-21-23-13-17-27(35(41)42)32-28(36(43)44)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)38-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid?
9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 594.71 g/mol, XLogP of 7.75, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(hexylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 87087651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).