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

C32H41ClN2O4 — CID 23620083

IUPACbis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride
SMILESCCN(CC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC)CC)c3cccc-2c13.Cl
InChIInChI=1S/C32H40N2O4.ClH/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;1H
InChIKeySVLGVBXKCYTUGZ-UHFFFAOYSA-N
MW553.14 g/mol
LogP6.69
Rot. Bonds14

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

bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride (PubChem CID 23620083) has the molecular formula C32H41ClN2O4 and a molecular weight of 553.14 g/mol. Its IUPAC name is bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namebis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride
PubChem CID23620083
Molecular FormulaC32H41ClN2O4
Molecular Weight553.14 g/mol
Exact Mass552.28
IUPAC Namebis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride
SMILESCCN(CC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC)CC)c3cccc-2c13.Cl
InChIInChI=1S/C32H40N2O4.ClH/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;1H
InChIKeySVLGVBXKCYTUGZ-UHFFFAOYSA-N
XLogP6.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.14
LogP ≤ 56.69
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;hydrochloride?
The IUPAC name of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride (CID 23620083) is bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride.
What is the SMILES notation for bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride?
The canonical SMILES for bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride is CCN(CC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC)CC)c3cccc-2c13.Cl.
What is the InChIKey of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride?
The InChIKey is SVLGVBXKCYTUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4.ClH/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;1H.
What are the key properties of bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride?
bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride has a molecular weight of 553.14 g/mol, XLogP of 6.69, 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;hydrochloride is sourced from PubChem (CID 23620083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).