bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate

C29H40N2O5 — CID 154124105

IUPACbis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
SMILESCCN(CC)CCCOC(=O)c1cccc2c1Cc1c(cccc1C(=O)OCCCN(CC)CC)O2
InChIInChI=1S/C29H40N2O5/c1-5-30(6-2)17-11-19-34-28(32)22-13-9-15-26-24(22)21-25-23(14-10-16-27(25)36-26)29(33)35-20-12-18-31(7-3)8-4/h9-10,13-16H,5-8,11-12,17-21H2,1-4H3
InChIKeyVUOWIUNURICNFX-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.16
Rot. Bonds14

About bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate

bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate (PubChem CID 154124105) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate.

Molecular Properties

Compound Namebis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
PubChem CID154124105
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Namebis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
SMILESCCN(CC)CCCOC(=O)c1cccc2c1Cc1c(cccc1C(=O)OCCCN(CC)CC)O2
InChIInChI=1S/C29H40N2O5/c1-5-30(6-2)17-11-19-34-28(32)22-13-9-15-26-24(22)21-25-23(14-10-16-27(25)36-26)29(33)35-20-12-18-31(7-3)8-4/h9-10,13-16H,5-8,11-12,17-21H2,1-4H3
InChIKeyVUOWIUNURICNFX-UHFFFAOYSA-N
XLogP5.16
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 9H-xanthene-1-carboxylate;zinc
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Frequently Asked Questions

What is the IUPAC name of bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate?
The IUPAC name of bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate (CID 154124105) is bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate.
What is the SMILES notation for bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate?
The canonical SMILES for bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate is CCN(CC)CCCOC(=O)c1cccc2c1Cc1c(cccc1C(=O)OCCCN(CC)CC)O2.
What is the InChIKey of bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate?
The InChIKey is VUOWIUNURICNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-5-30(6-2)17-11-19-34-28(32)22-13-9-15-26-24(22)21-25-23(14-10-16-27(25)36-26)29(33)35-20-12-18-31(7-3)8-4/h9-10,13-16H,5-8,11-12,17-21H2,1-4H3.
What are the key properties of bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate?
bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate has a molecular weight of 496.65 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate is sourced from PubChem (CID 154124105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).