bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate

C37H56N2O5 — CID 154120389

IUPACbis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate
SMILESCCCCN(CCCC)CCCOC(=O)c1cccc2c1Oc1c(cccc1C(=O)OCCCN(CCCC)CCCC)C2
InChIInChI=1S/C37H56N2O5/c1-5-9-21-38(22-10-6-2)25-15-27-42-36(40)32-19-13-17-30-29-31-18-14-20-33(35(31)44-34(30)32)37(41)43-28-16-26-39(23-11-7-3)24-12-8-4/h13-14,17-20H,5-12,15-16,21-29H2,1-4H3
InChIKeyZSUUJEZQDFIWAQ-UHFFFAOYSA-N
MW608.86 g/mol
LogP8.28
Rot. Bonds22

About bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate

bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate (PubChem CID 154120389) has the molecular formula C37H56N2O5 and a molecular weight of 608.86 g/mol. Its IUPAC name is bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate
PubChem CID154120389
Molecular FormulaC37H56N2O5
Molecular Weight608.86 g/mol
Exact Mass608.42
IUPAC Namebis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate
SMILESCCCCN(CCCC)CCCOC(=O)c1cccc2c1Oc1c(cccc1C(=O)OCCCN(CCCC)CCCC)C2
InChIInChI=1S/C37H56N2O5/c1-5-9-21-38(22-10-6-2)25-15-27-42-36(40)32-19-13-17-30-29-31-18-14-20-33(35(31)44-34(30)32)37(41)43-28-16-26-39(23-11-7-3)24-12-8-4/h13-14,17-20H,5-12,15-16,21-29H2,1-4H3
InChIKeyZSUUJEZQDFIWAQ-UHFFFAOYSA-N
XLogP8.28
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[3-(diethylamino)propyl] 9H-xanthene-1,8-dicarboxylate
CID 154124105
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
CID 3032008
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663

Frequently Asked Questions

What is the IUPAC name of bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate?
The IUPAC name of bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate (CID 154120389) is bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate.
What is the SMILES notation for bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate?
The canonical SMILES for bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate is CCCCN(CCCC)CCCOC(=O)c1cccc2c1Oc1c(cccc1C(=O)OCCCN(CCCC)CCCC)C2.
What is the InChIKey of bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate?
The InChIKey is ZSUUJEZQDFIWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O5/c1-5-9-21-38(22-10-6-2)25-15-27-42-36(40)32-19-13-17-30-29-31-18-14-20-33(35(31)44-34(30)32)37(41)43-28-16-26-39(23-11-7-3)24-12-8-4/h13-14,17-20H,5-12,15-16,21-29H2,1-4H3.
What are the key properties of bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate?
bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate has a molecular weight of 608.86 g/mol, XLogP of 8.28, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dibutylamino)propyl] 9H-xanthene-4,5-dicarboxylate is sourced from PubChem (CID 154120389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).