3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

C28H34N2O7S3Se — CID 138398759

About 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 138398759) has the molecular formula C28H34N2O7S3Se and a molecular weight of 685.75 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 138398759
• Molecular Formula: C28H34N2O7S3Se
• Molecular Weight: 685.75 g/mol
• Exact Mass: 686.07
• IUPAC Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)O)=C\c1[se]c2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C28H34N2O7S3Se/c1-5-21(16-27-29(10-6-12-39(31,32)33)23-14-19(2)20(3)15-25(23)38-27)17-28-30(11-7-13-40(34,35)36)24-18-22(37-4)8-9-26(24)41-28/h8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36)
• InChIKey: HUQYQMSCHMZMBV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (CID 138398759) is 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCS(=O)(=O)O)=C\c1[se]c2ccc(OC)cc2[n+]1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is HUQYQMSCHMZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7S3Se/c1-5-21(16-27-29(10-6-12-39(31,32)33)23-14-19(2)20(3)15-25(23)38-27)17-28-30(11-7-13-40(34,35)36)24-18-22(37-4)8-9-26(24)41-28/h8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36).

What are the key properties of 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 685.75 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 138398759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).