3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride

C26H32Cl2N2O2S — CID 67163874

About 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride

3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride (PubChem CID 67163874) has the molecular formula C26H32Cl2N2O2S and a molecular weight of 507.53 g/mol. Its IUPAC name is 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride.

Molecular Properties

• Compound Name: 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride
• PubChem CID: 67163874
• Molecular Formula: C26H32Cl2N2O2S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 506.16
• IUPAC Name: 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride
• SMILES: CCN(CC)CC#Cc1ccc2c(c1)S(=O)(=O)c1cc(C#CCN(CC)CC)ccc1-2.Cl.Cl
• InChI: InChI=1S/C26H30N2O2S.2ClH/c1-5-27(6-2)17-9-11-21-13-15-23-24-16-14-22(12-10-18-28(7-3)8-4)20-26(24)31(29,30)25(23)19-21;;/h13-16,19-20H,5-8,17-18H2,1-4H3;2*1H
• InChIKey: AZIWAQHAZHENTC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride?

The IUPAC name of 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride (CID 67163874) is 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride.

What is the SMILES notation for 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride?

The canonical SMILES for 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride is CCN(CC)CC#Cc1ccc2c(c1)S(=O)(=O)c1cc(C#CCN(CC)CC)ccc1-2.Cl.Cl.

What is the InChIKey of 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride?

The InChIKey is AZIWAQHAZHENTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S.2ClH/c1-5-27(6-2)17-9-11-21-13-15-23-24-16-14-22(12-10-18-28(7-3)8-4)20-26(24)31(29,30)25(23)19-21;;/h13-16,19-20H,5-8,17-18H2,1-4H3;2*1H.

What are the key properties of 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride?

3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride has a molecular weight of 507.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride is sourced from PubChem (CID 67163874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).