(2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

C54H65N3O16S3 — CID 168842457

IUPAC(2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
SMILESCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)CCC2)C(C)(CCOC)c2cc(SOO[O-])ccc21
InChIInChI=1S/C54H65N3O16S3/c1-6-7-31-55-45-23-19-40(74-73-72-61)35-43(45)53(2,29-33-68-4)47(55)25-15-37-12-11-13-38(52(37)70-39-17-20-41(21-18-39)75(62,63)64)16-26-48-54(3,30-34-69-5)44-36-42(76(65,66)67)22-24-46(44)56(48)32-10-8-9-14-51(60)71-57-49(58)27-28-50(57)59/h15-26,35-36H,6-14,27-34H2,1-5H3,(H2-,61,62,63,64,65,66,67)
InChIKeyLHUVRZUSTKLRPN-UHFFFAOYSA-N
MW1108.32 g/mol
LogP8.47
Rot. Bonds26

About (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (PubChem CID 168842457) has the molecular formula C54H65N3O16S3 and a molecular weight of 1108.32 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
PubChem CID168842457
Molecular FormulaC54H65N3O16S3
Molecular Weight1108.32 g/mol
Exact Mass1107.35
IUPAC Name(2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
SMILESCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)CCC2)C(C)(CCOC)c2cc(SOO[O-])ccc21
InChIInChI=1S/C54H65N3O16S3/c1-6-7-31-55-45-23-19-40(74-73-72-61)35-43(45)53(2,29-33-68-4)47(55)25-15-37-12-11-13-38(52(37)70-39-17-20-41(21-18-39)75(62,63)64)16-26-48-54(3,30-34-69-5)44-36-42(76(65,66)67)22-24-46(44)56(48)32-10-8-9-14-51(60)71-57-49(58)27-28-50(57)59/h15-26,35-36H,6-14,27-34H2,1-5H3,(H2-,61,62,63,64,65,66,67)
InChIKeyLHUVRZUSTKLRPN-UHFFFAOYSA-N
XLogP8.47
TPSA247.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.32
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid with MolForge

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Related Compounds

(2E)-2-[(2E)-2-[3-[(E)-2-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonic acid
CID 121427317
2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid
CID 168842486
(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
CID 90396077
(2E)-2-[(2E,4E,6E)-7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
CID 90396122
(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 90396059
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid
CID 123775974
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonic acid
CID 147531347
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 102018304
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
CID 139310809
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-methylindole-5-sulfonic acid
CID 123980814
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (CID 168842457) is (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is CCCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)CCC2)C(C)(CCOC)c2cc(SOO[O-])ccc21.
What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?
The InChIKey is LHUVRZUSTKLRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65N3O16S3/c1-6-7-31-55-45-23-19-40(74-73-72-61)35-43(45)53(2,29-33-68-4)47(55)25-15-37-12-11-13-38(52(37)70-39-17-20-41(21-18-39)75(62,63)64)16-26-48-54(3,30-34-69-5)44-36-42(76(65,66)67)22-24-46(44)56(48)32-10-8-9-14-51(60)71-57-49(58)27-28-50(57)59/h15-26,35-36H,6-14,27-34H2,1-5H3,(H2-,61,62,63,64,65,66,67).
What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?
(2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid has a molecular weight of 1108.32 g/mol, XLogP of 8.47, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1-butyl-3-(2-methoxyethyl)-3-methyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 168842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).