9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid

C37H40N2O6 — CID 175230711

IUPAC9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
SMILESCCCCCCC(CCCCCC)c1cc(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54
InChIInChI=1S/C37H40N2O6/c1-3-5-7-9-11-20(12-10-8-6-4-2)27-19-28(35(39)41)31-24(34(38)40)16-13-22-21-14-17-25(36(42)43)32-26(37(44)45)18-15-23(29(21)32)30(27)33(22)31/h13-20H,3-12H2,1-2H3,(H2,38,40)(H2,39,41)(H,42,43)(H,44,45)
InChIKeyTWRQCDLMSXCQJJ-UHFFFAOYSA-N
MW608.74 g/mol
LogP8.36
Rot. Bonds15

About 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid

9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid (PubChem CID 175230711) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
PubChem CID175230711
Molecular FormulaC37H40N2O6
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Name9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
SMILESCCCCCCC(CCCCCC)c1cc(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54
InChIInChI=1S/C37H40N2O6/c1-3-5-7-9-11-20(12-10-8-6-4-2)27-19-28(35(39)41)31-24(34(38)40)16-13-22-21-14-17-25(36(42)43)32-26(37(44)45)18-15-23(29(21)32)30(27)33(22)31/h13-20H,3-12H2,1-2H3,(H2,38,40)(H2,39,41)(H,42,43)(H,44,45)
InChIKeyTWRQCDLMSXCQJJ-UHFFFAOYSA-N
XLogP8.36
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 58.36
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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Related Compounds

9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
CID 159227382
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
CID 174755089
2-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
3-docosan-11-ylphthalic acid
CID 67127150
9-carbamoyl-1,8-dicyano-10-(2-ethylhexylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 150761596
3,4-di(decan-4-yl)phthalic acid
CID 118111272
5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
CID 57159982
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737

Frequently Asked Questions

What is the IUPAC name of 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid (CID 175230711) is 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid is CCCCCCC(CCCCCC)c1cc(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54.
What is the InChIKey of 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid?
The InChIKey is TWRQCDLMSXCQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-3-5-7-9-11-20(12-10-8-6-4-2)27-19-28(35(39)41)31-24(34(38)40)16-13-22-21-14-17-25(36(42)43)32-26(37(44)45)18-15-23(29(21)32)30(27)33(22)31/h13-20H,3-12H2,1-2H3,(H2,38,40)(H2,39,41)(H,42,43)(H,44,45).
What are the key properties of 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid?
9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid has a molecular weight of 608.74 g/mol, XLogP of 8.36, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid is sourced from PubChem (CID 175230711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).