carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid

C39H43N3O10 — CID 174755089

IUPACcarbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
SMILESCCCCCCCCCCCCCc1cc(C(=O)O)c2c(C(=O)O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54.NC(=O)NC(N)=O
InChIInChI=1S/C37H38O8.C2H5N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-20-28(37(44)45)32-27(36(42)43)18-15-23-22-14-17-25(34(38)39)31-26(35(40)41)19-16-24(30(22)31)29(21)33(23)32;3-1(6)5-2(4)7/h14-20H,2-13H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45);(H5,3,4,5,6,7)
InChIKeyKCQLDXCCLIOQIS-UHFFFAOYSA-N
MW713.78 g/mol
LogP8.12
Rot. Bonds16

About carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid

carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 174755089) has the molecular formula C39H43N3O10 and a molecular weight of 713.78 g/mol. Its IUPAC name is carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Namecarbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
PubChem CID174755089
Molecular FormulaC39H43N3O10
Molecular Weight713.78 g/mol
Exact Mass713.29
IUPAC Namecarbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid
SMILESCCCCCCCCCCCCCc1cc(C(=O)O)c2c(C(=O)O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54.NC(=O)NC(N)=O
InChIInChI=1S/C37H38O8.C2H5N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-20-28(37(44)45)32-27(36(42)43)18-15-23-22-14-17-25(34(38)39)31-26(35(40)41)19-16-24(30(22)31)29(21)33(23)32;3-1(6)5-2(4)7/h14-20H,2-13H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45);(H5,3,4,5,6,7)
InChIKeyKCQLDXCCLIOQIS-UHFFFAOYSA-N
XLogP8.12
TPSA247.41 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 58.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
9,10-dicarbamoyl-7,8-dipentylperylene-3,4-dicarboxylic acid
CID 159227382
9,10-dicarbamoyl-7-tridecan-7-ylperylene-3,4-dicarboxylic acid
CID 175230711
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
2-heptadecylterephthalic acid
CID 19597057
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918

Frequently Asked Questions

What is the IUPAC name of carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid (CID 174755089) is carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid is CCCCCCCCCCCCCc1cc(C(=O)O)c2c(C(=O)O)ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54.NC(=O)NC(N)=O.
What is the InChIKey of carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is KCQLDXCCLIOQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O8.C2H5N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-20-28(37(44)45)32-27(36(42)43)18-15-23-22-14-17-25(34(38)39)31-26(35(40)41)19-16-24(30(22)31)29(21)33(23)32;3-1(6)5-2(4)7/h14-20H,2-13H2,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45);(H5,3,4,5,6,7).
What are the key properties of carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid?
carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 713.78 g/mol, XLogP of 8.12, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylurea;1-tridecylperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 174755089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).