3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C31H30N2O4S4 — CID 4657394

About 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 4657394) has the molecular formula C31H30N2O4S4 and a molecular weight of 622.86 g/mol. Its IUPAC name is 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 4657394
• Molecular Formula: C31H30N2O4S4
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.11
• IUPAC Name: 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3ccccc3c2N1CC
• InChI: InChI=1S/C31H30N2O4S4/c1-4-20(17-27-32(5-2)29-22-10-7-6-9-21(22)11-12-25(29)39-27)18-28-33(14-8-16-41(34,35)36)30-26(40-28)19-24(37-3)23-13-15-38-31(23)30/h6-7,9-13,15,17-19H,4-5,8,14,16H2,1-3H3
• InChIKey: OKMIOMONTFCWMN-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 73.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 4657394) is 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(=Cc1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc3ccccc3c2N1CC.

What is the InChIKey of 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is OKMIOMONTFCWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4S4/c1-4-20(17-27-32(5-2)29-22-10-7-6-9-21(22)11-12-25(29)39-27)18-28-33(14-8-16-41(34,35)36)30-26(40-28)19-24(37-3)23-13-15-38-31(23)30/h6-7,9-13,15,17-19H,4-5,8,14,16H2,1-3H3.

What are the key properties of 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 622.86 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 4657394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).