3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate

C24H25N2O6S2Se2- — CID 90473154

About 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate (PubChem CID 90473154) has the molecular formula C24H25N2O6S2Se2- and a molecular weight of 659.53 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate
• PubChem CID: 90473154
• Molecular Formula: C24H25N2O6S2Se2-
• Molecular Weight: 659.53 g/mol
• Exact Mass: 660.95
• IUPAC Name: 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate
• SMILES: CC(=C\c1[se]c2ccccc2[n+]1CCCS(=O)(=O)[O-])/C=C1/[Se]c2ccccc2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C24H26N2O6S2Se2/c1-18(16-23-25(12-6-14-33(27,28)29)19-8-2-4-10-21(19)35-23)17-24-26(13-7-15-34(30,31)32)20-9-3-5-11-22(20)36-24/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32)/p-1
• InChIKey: KRRAXFDCPBHIDG-UHFFFAOYSA-M
• XLogP: 1.15
• TPSA: 121.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate (CID 90473154) is 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate is CC(=C\c1[se]c2ccccc2[n+]1CCCS(=O)(=O)[O-])/C=C1/[Se]c2ccccc2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate?

The InChIKey is KRRAXFDCPBHIDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26N2O6S2Se2/c1-18(16-23-25(12-6-14-33(27,28)29)19-8-2-4-10-21(19)35-23)17-24-26(13-7-15-34(30,31)32)20-9-3-5-11-22(20)36-24/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32)/p-1.

What are the key properties of 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate has a molecular weight of 659.53 g/mol, XLogP of 1.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 90473154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).