bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate

C32H40N2O4 — CID 515653

IUPACbis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCCN(CC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC)CC)c3cccc-2c13
InChIInChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-25-12-9-13-26-28(17-16-27(30(25)26)29(24)22-23)32(36)38-21-11-19-34(7-3)8-4/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3
InChIKeyDOWUOKXGWVHVGF-UHFFFAOYSA-N
MW516.68 g/mol
LogP6.26
Rot. Bonds14

About bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate

bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515653) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate
PubChem CID515653
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Namebis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCCN(CC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC)CC)c3cccc-2c13
InChIInChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-25-12-9-13-26-28(17-16-27(30(25)26)29(24)22-23)32(36)38-21-11-19-34(7-3)8-4/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3
InChIKeyDOWUOKXGWVHVGF-UHFFFAOYSA-N
XLogP6.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate (CID 515653) is bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate is CCN(CC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC)CC)c3cccc-2c13.
What is the InChIKey of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is DOWUOKXGWVHVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-5-33(6-2)18-10-20-37-31(35)23-14-15-24-25-12-9-13-26-28(17-16-27(30(25)26)29(24)22-23)32(36)38-21-11-19-34(7-3)8-4/h9,12-17,22H,5-8,10-11,18-21H2,1-4H3.
What are the key properties of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate?
bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 516.68 g/mol, XLogP of 6.26, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).