bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate

C30H36N2O4 — CID 6710715

IUPACbis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2c(c1)-c1cccc3c(C(=O)OCCN(CC)CC)ccc-2c13
InChIInChI=1S/C30H36N2O4/c1-5-31(6-2)16-18-35-29(33)21-12-13-22-25-14-15-26(30(34)36-19-17-32(7-3)8-4)23-10-9-11-24(28(23)25)27(22)20-21/h9-15,20H,5-8,16-19H2,1-4H3
InChIKeyZGRZOZJNSKYRPX-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.48
Rot. Bonds12

About bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate

bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate (PubChem CID 6710715) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate.

Molecular Properties

Compound Namebis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate
PubChem CID6710715
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Namebis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2c(c1)-c1cccc3c(C(=O)OCCN(CC)CC)ccc-2c13
InChIInChI=1S/C30H36N2O4/c1-5-31(6-2)16-18-35-29(33)21-12-13-22-25-14-15-26(30(34)36-19-17-32(7-3)8-4)23-10-9-11-24(28(23)25)27(22)20-21/h9-15,20H,5-8,16-19H2,1-4H3
InChIKeyZGRZOZJNSKYRPX-UHFFFAOYSA-N
XLogP5.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate?
The IUPAC name of bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate (CID 6710715) is bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate.
What is the SMILES notation for bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate?
The canonical SMILES for bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate is CCN(CC)CCOC(=O)c1ccc2c(c1)-c1cccc3c(C(=O)OCCN(CC)CC)ccc-2c13.
What is the InChIKey of bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate?
The InChIKey is ZGRZOZJNSKYRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-31(6-2)16-18-35-29(33)21-12-13-22-25-14-15-26(30(34)36-19-17-32(7-3)8-4)23-10-9-11-24(28(23)25)27(22)20-21/h9-15,20H,5-8,16-19H2,1-4H3.
What are the key properties of bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate?
bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diethylamino)ethyl] fluoranthene-3,8-dicarboxylate is sourced from PubChem (CID 6710715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).