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

C37H49As2N2O6S6+ — CID 59428551

IUPAC4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/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/C37H48As2N2O6S6/c1-36(2)30-26-28(38-48-20-21-49-38)14-16-32(30)40(18-8-10-24-52(42,43)44)34(36)12-6-5-7-13-35-37(3,4)31-27-29(39-50-22-23-51-39)15-17-33(31)41(35)19-9-11-25-53(45,46)47/h5-7,12-17,26-27H,8-11,18-25H2,1-4H3,(H-,42,43,44,45,46,47)/p+1
InChIKeyQIWUAZYHUQBKNR-UHFFFAOYSA-O
MW960.05 g/mol
LogP6.54
Rot. Bonds15

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

4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 59428551) has the molecular formula C37H49As2N2O6S6+ and a molecular weight of 960.05 g/mol. Its IUPAC name is 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
PubChem CID59428551
Molecular FormulaC37H49As2N2O6S6+
Molecular Weight960.05 g/mol
Exact Mass959.03
IUPAC Name4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/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/C37H48As2N2O6S6/c1-36(2)30-26-28(38-48-20-21-49-38)14-16-32(30)40(18-8-10-24-52(42,43)44)34(36)12-6-5-7-13-35-37(3,4)31-27-29(39-50-22-23-51-39)15-17-33(31)41(35)19-9-11-25-53(45,46)47/h5-7,12-17,26-27H,8-11,18-25H2,1-4H3,(H-,42,43,44,45,46,47)/p+1
InChIKeyQIWUAZYHUQBKNR-UHFFFAOYSA-O
XLogP6.54
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.05
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrasulfocyanine(3-)
CID 44629461
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
3H-Indolium, 2-(7-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-2H-indol-2-ylidene)-4-methyl-1,3,5-heptatrien-1-yl)-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-, inner salt
CID 44147472
Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)ethenyl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate
CID 53438012
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid chloride
CID 155558536
3H-Indolium, 2-[2-[2-chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt, sodium salt (1:1)
CID 24944055
2-(2-(2-chloro-3-(2-(1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2h-indol-2-ylidene)-ethylidene)-1-cyclopenten-1-yl)-ethenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt, sodium salt
CID 71311112
2-(3-(3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt, sodium salt
CID 72395252
2-{(1e,3z,5e,7e)-7-[3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-1,3-Dihydro-2h-Indol-2-Ylidene]-4-Methylhepta-1,3,5-Trien-1-Yl}-3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-3h-Indolium
CID 10123544
(2Z)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 49867718
sodium 4-[(2E)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 21135171
3-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]propane-1-sulfonate
CID 118731719

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 59428551) is 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-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-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/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-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The InChIKey is QIWUAZYHUQBKNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48As2N2O6S6/c1-36(2)30-26-28(38-48-20-21-49-38)14-16-32(30)40(18-8-10-24-52(42,43)44)34(36)12-6-5-7-13-35-37(3,4)31-27-29(39-50-22-23-51-39)15-17-33(31)41(35)19-9-11-25-53(45,46)47/h5-7,12-17,26-27H,8-11,18-25H2,1-4H3,(H-,42,43,44,45,46,47)/p+1.
What are the key properties of 4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
4-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-2-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 960.05 g/mol, XLogP of 6.54, 15 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-[(2E,4E)-5-[5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59428551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).