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

C34H44N2O4 — CID 515658

IUPACbis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCC(C)CCNCCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCNCCC(C)C)c3cccc-2c13
InChIInChI=1S/C34H44N2O4/c1-23(2)14-18-35-16-6-20-39-33(37)25-10-11-26-27-8-5-9-28-30(13-12-29(32(27)28)31(26)22-25)34(38)40-21-7-17-36-19-15-24(3)4/h5,8-13,22-24,35-36H,6-7,14-21H2,1-4H3
InChIKeyATFRUZPFDCHEOJ-UHFFFAOYSA-N
MW544.74 g/mol
LogP6.85
Rot. Bonds16

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

bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515658) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate
PubChem CID515658
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Namebis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCC(C)CCNCCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCNCCC(C)C)c3cccc-2c13
InChIInChI=1S/C34H44N2O4/c1-23(2)14-18-35-16-6-20-39-33(37)25-10-11-26-27-8-5-9-28-30(13-12-29(32(27)28)31(26)22-25)34(38)40-21-7-17-36-19-15-24(3)4/h5,8-13,22-24,35-36H,6-7,14-21H2,1-4H3
InChIKeyATFRUZPFDCHEOJ-UHFFFAOYSA-N
XLogP6.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.85
H-Bond Donors ≤ 52
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-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate (CID 515658) is bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate is CC(C)CCNCCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCNCCC(C)C)c3cccc-2c13.
What is the InChIKey of bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is ATFRUZPFDCHEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-23(2)14-18-35-16-6-20-39-33(37)25-10-11-26-27-8-5-9-28-30(13-12-29(32(27)28)31(26)22-25)34(38)40-21-7-17-36-19-15-24(3)4/h5,8-13,22-24,35-36H,6-7,14-21H2,1-4H3.
What are the key properties of bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate?
bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 544.74 g/mol, XLogP of 6.85, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3-methylbutylamino)propyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).