3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid

C23H33N4O6S2Se2+ — CID 58996174

IUPAC3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid
SMILESCCN1C(=CC=Cc2n(CC)c3cc[se]c3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)C2[Se]C=CC21
InChIInChI=1S/C23H32N4O6S2Se2/c1-3-24-18-10-16-36-22(18)26(12-6-14-34(28,29)30)20(24)8-5-9-21-25(4-2)19-11-17-37-23(19)27(21)13-7-15-35(31,32)33/h5,8-11,16-18,22H,3-4,6-7,12-15H2,1-2H3,(H-,28,29,30,31,32,33)/p+1
InChIKeyLBHYLXFVXPIFPL-UHFFFAOYSA-O
MW683.59 g/mol
LogP0.98
Rot. Bonds12

About 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid

3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid (PubChem CID 58996174) has the molecular formula C23H33N4O6S2Se2+ and a molecular weight of 683.59 g/mol. Its IUPAC name is 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid
PubChem CID58996174
Molecular FormulaC23H33N4O6S2Se2+
Molecular Weight683.59 g/mol
Exact Mass685.02
IUPAC Name3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid
SMILESCCN1C(=CC=Cc2n(CC)c3cc[se]c3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)C2[Se]C=CC21
InChIInChI=1S/C23H32N4O6S2Se2/c1-3-24-18-10-16-36-22(18)26(12-6-14-34(28,29)30)20(24)8-5-9-21-25(4-2)19-11-17-37-23(19)27(21)13-7-15-35(31,32)33/h5,8-11,16-18,22H,3-4,6-7,12-15H2,1-2H3,(H-,28,29,30,31,32,33)/p+1
InChIKeyLBHYLXFVXPIFPL-UHFFFAOYSA-O
XLogP0.98
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.59
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid (CID 58996174) is 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid is CCN1C(=CC=Cc2n(CC)c3cc[se]c3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)C2[Se]C=CC21.
What is the InChIKey of 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid?
The InChIKey is LBHYLXFVXPIFPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N4O6S2Se2/c1-3-24-18-10-16-36-22(18)26(12-6-14-34(28,29)30)20(24)8-5-9-21-25(4-2)19-11-17-37-23(19)27(21)13-7-15-35(31,32)33/h5,8-11,16-18,22H,3-4,6-7,12-15H2,1-2H3,(H-,28,29,30,31,32,33)/p+1.
What are the key properties of 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid?
3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid has a molecular weight of 683.59 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-2-[3-[1-ethyl-3-(3-sulfopropyl)selenopheno[2,3-d]imidazol-3-ium-2-yl]prop-2-enylidene]-3a,6a-dihydroselenopheno[2,3-d]imidazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58996174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).