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

C28H32N2O4 — CID 515652

IUPACbis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCN(C)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(C)C)c3cccc-2c13
InChIInChI=1S/C28H32N2O4/c1-29(2)14-6-16-33-27(31)19-10-11-20-21-8-5-9-22-24(28(32)34-17-7-15-30(3)4)13-12-23(26(21)22)25(20)18-19/h5,8-13,18H,6-7,14-17H2,1-4H3
InChIKeyXTTIZIFDLTVQOC-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.70
Rot. Bonds10

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

bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515652) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate
PubChem CID515652
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namebis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCN(C)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(C)C)c3cccc-2c13
InChIInChI=1S/C28H32N2O4/c1-29(2)14-6-16-33-27(31)19-10-11-20-21-8-5-9-22-24(28(32)34-17-7-15-30(3)4)13-12-23(26(21)22)25(20)18-19/h5,8-13,18H,6-7,14-17H2,1-4H3
InChIKeyXTTIZIFDLTVQOC-UHFFFAOYSA-N
XLogP4.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.70
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-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate (CID 515652) is bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate is CN(C)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(C)C)c3cccc-2c13.
What is the InChIKey of bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is XTTIZIFDLTVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-29(2)14-6-16-33-27(31)19-10-11-20-21-8-5-9-22-24(28(32)34-17-7-15-30(3)4)13-12-23(26(21)22)25(20)18-19/h5,8-13,18H,6-7,14-17H2,1-4H3.
What are the key properties of bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate?
bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).