3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C33H30N2O4S2 — CID 59809427

About 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59809427) has the molecular formula C33H30N2O4S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 59809427
• Molecular Formula: C33H30N2O4S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.16
• IUPAC Name: 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCN1C(=CC=C(C)C=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2c1ccc1ccccc21
• InChI: InChI=1S/C33H30N2O4S2/c1-3-34-28-17-15-25-10-5-7-12-27(25)33(28)39-30(34)19-13-23(2)14-20-31-35(21-8-22-41(36,37)38)32-26-11-6-4-9-24(26)16-18-29(32)40-31/h4-7,9-20H,3,8,21-22H2,1-2H3
• InChIKey: KWQNBDMDHWWOLU-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 73.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 59809427) is 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCN1C(=CC=C(C)C=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Oc2c1ccc1ccccc21.

What is the InChIKey of 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is KWQNBDMDHWWOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4S2/c1-3-34-28-17-15-25-10-5-7-12-27(25)33(28)39-30(34)19-13-23(2)14-20-31-35(21-8-22-41(36,37)38)32-26-11-6-4-9-24(26)16-18-29(32)40-31/h4-7,9-20H,3,8,21-22H2,1-2H3.

What are the key properties of 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 582.75 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-3-methylpenta-1,3-dienyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59809427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).