3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate

C30H35N2O5S- — CID 144780185

About 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate

3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 144780185) has the molecular formula C30H35N2O5S- and a molecular weight of 535.69 g/mol. Its IUPAC name is 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 144780185
• Molecular Formula: C30H35N2O5S-
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.23
• IUPAC Name: 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCCN(CCCC)c1ccc(C2=C([O-])C(c3cc[n+](CCCS(=O)(=O)[O-])c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C30H36N2O5S/c1-3-5-17-31(18-6-4-2)23-14-12-22(13-15-23)27-29(33)28(30(27)34)25-16-20-32(19-9-21-38(35,36)37)26-11-8-7-10-24(25)26/h7-8,10-16,20,28H,3-6,9,17-19,21H2,1-2H3,(H-,33,34,35,36,37)/p-1
• InChIKey: XWKDJVVURIUNIJ-UHFFFAOYSA-M
• XLogP: 3.91
• TPSA: 104.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate (CID 144780185) is 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate is CCCCN(CCCC)c1ccc(C2=C([O-])C(c3cc[n+](CCCS(=O)(=O)[O-])c4ccccc34)C2=O)cc1.

What is the InChIKey of 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is XWKDJVVURIUNIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36N2O5S/c1-3-5-17-31(18-6-4-2)23-14-12-22(13-15-23)27-29(33)28(30(27)34)25-16-20-32(19-9-21-38(35,36)37)26-11-8-7-10-24(25)26/h7-8,10-16,20,28H,3-6,9,17-19,21H2,1-2H3,(H-,33,34,35,36,37)/p-1.

What are the key properties of 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate?

3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 535.69 g/mol, XLogP of 3.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 144780185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).