sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

C23H26N2NaO7S2Se2+ — CID 90659645

About sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate

sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 90659645) has the molecular formula C23H26N2NaO7S2Se2+ and a molecular weight of 687.51 g/mol. Its IUPAC name is sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 90659645
• Molecular Formula: C23H26N2NaO7S2Se2+
• Molecular Weight: 687.51 g/mol
• Exact Mass: 688.94
• IUPAC Name: sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: COc1ccc2[se]c(/C=C3/[Se]c4ccc(C)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1.[Na+]
• InChI: InChI=1S/C23H26N2O7S2Se2.Na/c1-16-5-7-20-18(13-16)24(9-3-11-33(26,27)28)22(35-20)15-23-25(10-4-12-34(29,30)31)19-14-17(32-2)6-8-21(19)36-23;/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31);/q;+1
• InChIKey: ATCRRTZLWREEPW-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 127.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.51
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate (CID 90659645) is sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is COc1ccc2[se]c(/C=C3/[Se]c4ccc(C)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1.[Na+].

What is the InChIKey of sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is ATCRRTZLWREEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S2Se2.Na/c1-16-5-7-20-18(13-16)24(9-3-11-33(26,27)28)22(35-20)15-23-25(10-4-12-34(29,30)31)19-14-17(32-2)6-8-21(19)36-23;/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31);/q;+1.

What are the key properties of sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate?

sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 687.51 g/mol, XLogP of -2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[5-methoxy-2-[(E)-[5-methyl-3-(3-sulfopropyl)-1,3-benzoselenazol-2-ylidene]methyl]-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 90659645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).