2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate

C21H18N2O8SSe2 — CID 135000030

About 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate

2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate (PubChem CID 135000030) has the molecular formula C21H18N2O8SSe2 and a molecular weight of 616.37 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate
• PubChem CID: 135000030
• Molecular Formula: C21H18N2O8SSe2
• Molecular Weight: 616.37 g/mol
• Exact Mass: 617.91
• IUPAC Name: 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate
• SMILES: O=C(O)CN1/C(=C\C=C\c2[se]c3ccccc3[n+]2CC(=O)O)[Se]c2ccccc21.O=S(=O)([O-])O
• InChI: InChI=1S/C21H16N2O4Se2.H2O4S/c24-20(25)12-22-14-6-1-3-8-16(14)28-18(22)10-5-11-19-23(13-21(26)27)15-7-2-4-9-17(15)29-19;1-5(2,3)4/h1-11H,12-13H2,(H-,24,25,26,27);(H2,1,2,3,4)
• InChIKey: WBFTWLISXOURPK-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 159.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.37
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate?

The IUPAC name of 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate (CID 135000030) is 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate.

What is the SMILES notation for 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate?

The canonical SMILES for 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate is O=C(O)CN1/C(=C\C=C\c2[se]c3ccccc3[n+]2CC(=O)O)[Se]c2ccccc21.O=S(=O)([O-])O.

What is the InChIKey of 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate?

The InChIKey is WBFTWLISXOURPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4Se2.H2O4S/c24-20(25)12-22-14-6-1-3-8-16(14)28-18(22)10-5-11-19-23(13-21(26)27)15-7-2-4-9-17(15)29-19;1-5(2,3)4/h1-11H,12-13H2,(H-,24,25,26,27);(H2,1,2,3,4).

What are the key properties of 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate?

2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate has a molecular weight of 616.37 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]acetic acid;hydrogen sulfate is sourced from PubChem (CID 135000030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).