4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate

C26H30N2O6S2Se2 — CID 170842323

About 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate

4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate (PubChem CID 170842323) has the molecular formula C26H30N2O6S2Se2 and a molecular weight of 688.59 g/mol. Its IUPAC name is 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate
• PubChem CID: 170842323
• Molecular Formula: C26H30N2O6S2Se2
• Molecular Weight: 688.59 g/mol
• Exact Mass: 689.99
• IUPAC Name: 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate
• SMILES: CC(=Cc1[se]c2ccccc2[n+]1CCCCS(=O)(=O)O)C=C1[Se]c2ccccc2N1CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C26H30N2O6S2Se2/c1-20(18-25-27(14-6-8-16-35(29,30)31)21-10-2-4-12-23(21)37-25)19-26-28(15-7-9-17-36(32,33)34)22-11-3-5-13-24(22)38-26/h2-5,10-13,18-19H,6-9,14-17H2,1H3,(H-,29,30,31,32,33,34)
• InChIKey: NGEIKICFZJJPSO-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.59
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate (CID 170842323) is 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate is CC(=Cc1[se]c2ccccc2[n+]1CCCCS(=O)(=O)O)C=C1[Se]c2ccccc2N1CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate?

The InChIKey is NGEIKICFZJJPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S2Se2/c1-20(18-25-27(14-6-8-16-35(29,30)31)21-10-2-4-12-23(21)37-25)19-26-28(15-7-9-17-36(32,33)34)22-11-3-5-13-24(22)38-26/h2-5,10-13,18-19H,6-9,14-17H2,1H3,(H-,29,30,31,32,33,34).

What are the key properties of 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate?

4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate has a molecular weight of 688.59 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 170842323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).