4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C35H47As2N2O6S6+ — CID 25103887

IUPAC4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([As]4SCCS4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc([As]3SCCS3)cc21
InChIInChI=1S/C35H46As2N2O6S6/c1-34(2)28-24-26(36-46-18-19-47-36)12-14-30(28)38(16-5-7-22-50(40,41)42)32(34)10-9-11-33-35(3,4)29-25-27(37-48-20-21-49-37)13-15-31(29)39(33)17-6-8-23-51(43,44)45/h9-15,24-25H,5-8,16-23H2,1-4H3,(H-,40,41,42,43,44,45)/p+1
InChIKeyUDHHTMYURAAYGN-UHFFFAOYSA-O
MW934.01 g/mol
LogP5.99
Rot. Bonds14

About 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 25103887) has the molecular formula C35H47As2N2O6S6+ and a molecular weight of 934.01 g/mol. Its IUPAC name is 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
PubChem CID25103887
Molecular FormulaC35H47As2N2O6S6+
Molecular Weight934.01 g/mol
Exact Mass933.02
IUPAC Name4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([As]4SCCS4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc([As]3SCCS3)cc21
InChIInChI=1S/C35H46As2N2O6S6/c1-34(2)28-24-26(36-46-18-19-47-36)12-14-30(28)38(16-5-7-22-50(40,41)42)32(34)10-9-11-33-35(3,4)29-25-27(37-48-20-21-49-37)13-15-31(29)39(33)17-6-8-23-51(43,44)45/h9-15,24-25H,5-8,16-23H2,1-4H3,(H-,40,41,42,43,44,45)/p+1
InChIKeyUDHHTMYURAAYGN-UHFFFAOYSA-O
XLogP5.99
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.01
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 25103887) is 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([As]4SCCS4)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccc([As]3SCCS3)cc21.
What is the InChIKey of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The InChIKey is UDHHTMYURAAYGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46As2N2O6S6/c1-34(2)28-24-26(36-46-18-19-47-36)12-14-30(28)38(16-5-7-22-50(40,41)42)32(34)10-9-11-33-35(3,4)29-25-27(37-48-20-21-49-37)13-15-31(29)39(33)17-6-8-23-51(43,44)45/h9-15,24-25H,5-8,16-23H2,1-4H3,(H-,40,41,42,43,44,45)/p+1.
What are the key properties of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 934.01 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(E)-3-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 25103887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).