9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid

C34H34N2O6 — CID 159227382

IUPAC9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
SMILESCCCCCc1c(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(c1CCCCC)c23)c54
InChIInChI=1S/C34H34N2O6/c1-3-5-7-9-17-18(10-8-6-4-2)30(32(36)38)29-22(31(35)37)14-11-20-19-12-15-23(33(39)40)27-24(34(41)42)16-13-21(25(19)27)26(17)28(20)29/h11-16H,3-10H2,1-2H3,(H2,35,37)(H2,36,38)(H,39,40)(H,41,42)
InChIKeyKSLPUQYUJLXVCM-UHFFFAOYSA-N
MW566.65 g/mol
LogP6.80
Rot. Bonds12

About 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid

9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid (PubChem CID 159227382) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
PubChem CID159227382
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
SMILESCCCCCc1c(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(c1CCCCC)c23)c54
InChIInChI=1S/C34H34N2O6/c1-3-5-7-9-17-18(10-8-6-4-2)30(32(36)38)29-22(31(35)37)14-11-20-19-12-15-23(33(39)40)27-24(34(41)42)16-13-21(25(19)27)26(17)28(20)29/h11-16H,3-10H2,1-2H3,(H2,35,37)(H2,36,38)(H,39,40)(H,41,42)
InChIKeyKSLPUQYUJLXVCM-UHFFFAOYSA-N
XLogP6.80
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.80
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-di(pentan-3-yl)perylene-3,4-dicarboxylic acid
CID 134716553
9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
CID 175230711
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
CID 174755089
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
2,3-dihexadecylterephthalic acid
CID 70135464
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
3-heptadecyl-4-methylphthalic acid
CID 69470656

Frequently Asked Questions

What is the IUPAC name of 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid (CID 159227382) is 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid is CCCCCc1c(C(N)=O)c2c(C(N)=O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(c1CCCCC)c23)c54.
What is the InChIKey of 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid?
The InChIKey is KSLPUQYUJLXVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-3-5-7-9-17-18(10-8-6-4-2)30(32(36)38)29-22(31(35)37)14-11-20-19-12-15-23(33(39)40)27-24(34(41)42)16-13-21(25(19)27)26(17)28(20)29/h11-16H,3-10H2,1-2H3,(H2,35,37)(H2,36,38)(H,39,40)(H,41,42).
What are the key properties of 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid?
9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid has a molecular weight of 566.65 g/mol, XLogP of 6.80, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid is sourced from PubChem (CID 159227382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).