hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate

C25H26N2O8SSe2 — CID 135001212

About hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate

hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate (PubChem CID 135001212) has the molecular formula C25H26N2O8SSe2 and a molecular weight of 672.48 g/mol. Its IUPAC name is hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate.

Molecular Properties

• Compound Name: hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate
• PubChem CID: 135001212
• Molecular Formula: C25H26N2O8SSe2
• Molecular Weight: 672.48 g/mol
• Exact Mass: 673.97
• IUPAC Name: hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate
• SMILES: COC(=O)CCN1/C(=C\C=C\c2[se]c3ccccc3[n+]2CCC(=O)OC)[Se]c2ccccc21.O=S(=O)([O-])O
• InChI: InChI=1S/C25H25N2O4Se2.H2O4S/c1-30-24(28)14-16-26-18-8-3-5-10-20(18)32-22(26)12-7-13-23-27(17-15-25(29)31-2)19-9-4-6-11-21(19)33-23;1-5(2,3)4/h3-13H,14-17H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: HTGYGHLQSWGQPO-UHFFFAOYSA-M
• XLogP: 1.02
• TPSA: 137.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.48
LogP ≤ 5	1.02
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate?

The IUPAC name of hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate (CID 135001212) is hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate.

What is the SMILES notation for hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate?

The canonical SMILES for hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate is COC(=O)CCN1/C(=C\C=C\c2[se]c3ccccc3[n+]2CCC(=O)OC)[Se]c2ccccc21.O=S(=O)([O-])O.

What is the InChIKey of hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate?

The InChIKey is HTGYGHLQSWGQPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N2O4Se2.H2O4S/c1-30-24(28)14-16-26-18-8-3-5-10-20(18)32-22(26)12-7-13-23-27(17-15-25(29)31-2)19-9-4-6-11-21(19)33-23;1-5(2,3)4/h3-13H,14-17H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.

What are the key properties of hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate?

hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate has a molecular weight of 672.48 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hydrogen sulfate;methyl 3-[(2E)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoselenazol-3-yl]propanoate is sourced from PubChem (CID 135001212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).