4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid

C42H48F6N3O10S2+ — CID 59422459

IUPAC4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2cc(F)cc(F)c21
InChIInChI=1S/C42H47F6N3O10S2/c1-41(2)29(49(28-25-26(43)24-27(44)34(28)41)20-10-5-8-16-33(54)61-51-31(52)17-18-32(51)53)14-6-4-7-15-30-42(3,19-9-12-22-62(55,56)57)35-36(45)37(46)38(47)39(48)40(35)50(30)21-11-13-23-63(58,59)60/h4,6-7,14-15,24-25H,5,8-13,16-23H2,1-3H3,(H-,55,56,57,58,59,60)/p+1
InChIKeyHGMMXZZSOYLZIG-UHFFFAOYSA-O
MW932.98 g/mol
LogP7.57
Rot. Bonds20

About 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid (PubChem CID 59422459) has the molecular formula C42H48F6N3O10S2+ and a molecular weight of 932.98 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
PubChem CID59422459
Molecular FormulaC42H48F6N3O10S2+
Molecular Weight932.98 g/mol
Exact Mass932.27
IUPAC Name4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2cc(F)cc(F)c21
InChIInChI=1S/C42H47F6N3O10S2/c1-41(2)29(49(28-25-26(43)24-27(44)34(28)41)20-10-5-8-16-33(54)61-51-31(52)17-18-32(51)53)14-6-4-7-15-30-42(3,19-9-12-22-62(55,56)57)35-36(45)37(46)38(47)39(48)40(35)50(30)21-11-13-23-63(58,59)60/h4,6-7,14-15,24-25H,5,8-13,16-23H2,1-3H3,(H-,55,56,57,58,59,60)/p+1
InChIKeyHGMMXZZSOYLZIG-UHFFFAOYSA-O
XLogP7.57
TPSA178.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.98
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid (CID 59422459) is 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2cc(F)cc(F)c21.
What is the InChIKey of 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?
The InChIKey is HGMMXZZSOYLZIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H47F6N3O10S2/c1-41(2)29(49(28-25-26(43)24-27(44)34(28)41)20-10-5-8-16-33(54)61-51-31(52)17-18-32(51)53)14-6-4-7-15-30-42(3,19-9-12-22-62(55,56)57)35-36(45)37(46)38(47)39(48)40(35)50(30)21-11-13-23-63(58,59)60/h4,6-7,14-15,24-25H,5,8-13,16-23H2,1-3H3,(H-,55,56,57,58,59,60)/p+1.
What are the key properties of 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?
4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid has a molecular weight of 932.98 g/mol, XLogP of 7.57, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59422459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).