4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate

C39H43N2O6S4- — CID 59086699

IUPAC4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate
SMILESCC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3cc(-c4cccs4)ccc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2cc(-c3cccs3)ccc21
InChIInChI=1S/C39H44N2O6S4/c1-38(2)30-18-16-28(34-12-10-22-48-34)26-32(30)40(20-5-7-24-50(42,43)44)36(38)14-9-15-37-39(3,4)31-19-17-29(35-13-11-23-49-35)27-33(31)41(37)21-6-8-25-51(45,46)47/h9-19,22-23,26-27H,5-8,20-21,24-25H2,1-4H3,(H-,42,43,44,45,46,47)/p-1
InChIKeySOYPFKLMXMGVFC-UHFFFAOYSA-M
MW764.05 g/mol
LogP8.41
Rot. Bonds14

About 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate

4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate (PubChem CID 59086699) has the molecular formula C39H43N2O6S4- and a molecular weight of 764.05 g/mol. Its IUPAC name is 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate
PubChem CID59086699
Molecular FormulaC39H43N2O6S4-
Molecular Weight764.05 g/mol
Exact Mass763.20
IUPAC Name4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate
SMILESCC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3cc(-c4cccs4)ccc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2cc(-c3cccs3)ccc21
InChIInChI=1S/C39H44N2O6S4/c1-38(2)30-18-16-28(34-12-10-22-48-34)26-32(30)40(20-5-7-24-50(42,43)44)36(38)14-9-15-37-39(3,4)31-19-17-29(35-13-11-23-49-35)27-33(31)41(37)21-6-8-25-51(45,46)47/h9-19,22-23,26-27H,5-8,20-21,24-25H2,1-4H3,(H-,42,43,44,45,46,47)/p-1
InChIKeySOYPFKLMXMGVFC-UHFFFAOYSA-M
XLogP8.41
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.05
LogP ≤ 58.41
H-Bond Donors ≤ 50
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': '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-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate (CID 59086699) is 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3cc(-c4cccs4)ccc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2cc(-c3cccs3)ccc21.
What is the InChIKey of 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate?
The InChIKey is SOYPFKLMXMGVFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H44N2O6S4/c1-38(2)30-18-16-28(34-12-10-22-48-34)26-32(30)40(20-5-7-24-50(42,43)44)36(38)14-9-15-37-39(3,4)31-19-17-29(35-13-11-23-49-35)27-33(31)41(37)21-6-8-25-51(45,46)47/h9-19,22-23,26-27H,5-8,20-21,24-25H2,1-4H3,(H-,42,43,44,45,46,47)/p-1.
What are the key properties of 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate?
4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate has a molecular weight of 764.05 g/mol, XLogP of 8.41, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)-6-thiophen-2-ylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-thiophen-2-ylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59086699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).