4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid

C28H24N4O6 — CID 102479153

IUPAC4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
SMILESNCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)NCCN)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C28H24N4O6/c29-9-11-31-25(33)17-5-1-13-15-3-7-20(28(37)38)24-18(26(34)32-12-10-30)6-2-14(22(15)24)16-4-8-19(27(35)36)23(17)21(13)16/h1-8H,9-12,29-30H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyCIIODNQNTRFODZ-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.51
Rot. Bonds8

About 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid

4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid (PubChem CID 102479153) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
PubChem CID102479153
Molecular FormulaC28H24N4O6
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid
SMILESNCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)NCCN)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C28H24N4O6/c29-9-11-31-25(33)17-5-1-13-15-3-7-20(28(37)38)24-18(26(34)32-12-10-30)6-2-14(22(15)24)16-4-8-19(27(35)36)23(17)21(13)16/h1-8H,9-12,29-30H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyCIIODNQNTRFODZ-UHFFFAOYSA-N
XLogP2.51
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid?
The IUPAC name of 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid (CID 102479153) is 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid.
What is the SMILES notation for 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid?
The canonical SMILES for 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid is NCCNC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)NCCN)ccc(c5ccc(C(=O)O)c1c52)c43.
What is the InChIKey of 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid?
The InChIKey is CIIODNQNTRFODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c29-9-11-31-25(33)17-5-1-13-15-3-7-20(28(37)38)24-18(26(34)32-12-10-30)6-2-14(22(15)24)16-4-8-19(27(35)36)23(17)21(13)16/h1-8H,9-12,29-30H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid?
4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid has a molecular weight of 512.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis(2-aminoethylcarbamoyl)perylene-3,9-dicarboxylic acid is sourced from PubChem (CID 102479153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).