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

C30H26N2O6 — CID 87793298

IUPAC9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCC)c1c25)c43
InChIInChI=1S/C30H26N2O6/c1-3-13-31-27(33)19-9-5-15-17-7-11-21(29(35)36)26-22(30(37)38)12-8-18(24(17)26)16-6-10-20(25(19)23(15)16)28(34)32-14-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyCAUUUMKTTMMDCT-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.41
Rot. Bonds8

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

9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid (PubChem CID 87793298) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
PubChem CID87793298
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid
SMILESCCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCC)c1c25)c43
InChIInChI=1S/C30H26N2O6/c1-3-13-31-27(33)19-9-5-15-17-7-11-21(29(35)36)26-22(30(37)38)12-8-18(24(17)26)16-6-10-20(25(19)23(15)16)28(34)32-14-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyCAUUUMKTTMMDCT-UHFFFAOYSA-N
XLogP5.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 102479153
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 58489306
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
4-(4-phenylbutan-2-ylcarbamoyl)-10-(2-phenylethylcarbamoyl)perylene-3,9-dicarboxylic acid
CID 123701745
2-hydroxy-4-(propylcarbamoyl)benzoic acid
CID 162361701
8-(pentylcarbamoyl)naphthalene-1-carboxylic acid
CID 4638443
CID 175992554
CID 175992554
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
1-N,3-N,6-N,8-N-tetra(tetradecyl)pyrene-1,3,6,8-tetracarboxamide
CID 102360189
[2-(propylcarbamoyl)phenyl]boronic acid
CID 71302340
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
4-[3-carboxy-4-(propylcarbamoyl)benzoyl]-2-formylbenzoic acid
CID 89333002

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid (CID 87793298) is 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid is CCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)NCCC)c1c25)c43.
What is the InChIKey of 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid?
The InChIKey is CAUUUMKTTMMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-3-13-31-27(33)19-9-5-15-17-7-11-21(29(35)36)26-22(30(37)38)12-8-18(24(17)26)16-6-10-20(25(19)23(15)16)28(34)32-14-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid?
9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(propylcarbamoyl)perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 87793298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).