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

C36H48N2O4 — CID 515655

IUPACbis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCCCN(CCC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CCC)CCC)c3cccc-2c13
InChIInChI=1S/C36H48N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-29-12-9-13-30-32(17-16-31(34(29)30)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h9,12-17,26H,5-8,10-11,18-25H2,1-4H3
InChIKeyZKWSAISSFPDUHI-UHFFFAOYSA-N
MW572.79 g/mol
LogP7.82
Rot. Bonds18

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

bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515655) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate
PubChem CID515655
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Namebis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCCCN(CCC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CCC)CCC)c3cccc-2c13
InChIInChI=1S/C36H48N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-29-12-9-13-30-32(17-16-31(34(29)30)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h9,12-17,26H,5-8,10-11,18-25H2,1-4H3
InChIKeyZKWSAISSFPDUHI-UHFFFAOYSA-N
XLogP7.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 57.82
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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Related Compounds

bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,8-dicarboxylate
CID 515647
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate
CID 178081110

Frequently Asked Questions

What is the IUPAC name of bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate (CID 515655) is bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate is CCCN(CCC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CCC)CCC)c3cccc-2c13.
What is the InChIKey of bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is ZKWSAISSFPDUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-29-12-9-13-30-32(17-16-31(34(29)30)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h9,12-17,26H,5-8,10-11,18-25H2,1-4H3.
What are the key properties of bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate?
bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 572.79 g/mol, XLogP of 7.82, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).