2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid

C55H78N3O18S4+ — CID 123226304

IUPAC2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCC(C)(C)OCCC(C)(C)N1C(=CC=CC=CC=CC2=[N+](C(C)(C)CCOC(C)(C)CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C55H77N3O18S4/c1-50(2,3)74-33-31-51(4,5)56-43-23-21-39(79(68,69)70)37-41(43)54(10,28-17-35-77(62,63)64)45(56)19-15-13-12-14-16-20-46-55(11,29-18-36-78(65,66)67)42-38-40(80(71,72)73)22-24-44(42)57(46)52(6,7)32-34-75-53(8,9)30-27-49(61)76-58-47(59)25-26-48(58)60/h12-16,19-24,37-38H,17-18,25-36H2,1-11H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
InChIKeyXLJSFGNQVGRKDW-UHFFFAOYSA-O
MW1197.50 g/mol
LogP8.54
Rot. Bonds27

About 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 123226304) has the molecular formula C55H78N3O18S4+ and a molecular weight of 1197.50 g/mol. Its IUPAC name is 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid
PubChem CID123226304
Molecular FormulaC55H78N3O18S4+
Molecular Weight1197.50 g/mol
Exact Mass1196.42
IUPAC Name2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCC(C)(C)OCCC(C)(C)N1C(=CC=CC=CC=CC2=[N+](C(C)(C)CCOC(C)(C)CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C55H77N3O18S4/c1-50(2,3)74-33-31-51(4,5)56-43-23-21-39(79(68,69)70)37-41(43)54(10,28-17-35-77(62,63)64)45(56)19-15-13-12-14-16-20-46-55(11,29-18-36-78(65,66)67)42-38-40(80(71,72)73)22-24-44(42)57(46)52(6,7)32-34-75-53(8,9)30-27-49(61)76-58-47(59)25-26-48(58)60/h12-16,19-24,37-38H,17-18,25-36H2,1-11H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
InChIKeyXLJSFGNQVGRKDW-UHFFFAOYSA-O
XLogP8.54
TPSA305.87 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.50
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid with MolForge

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Related Compounds

1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methylpentan-2-yl]oxy-2-methylbutan-2-yl]-3-(2-methoxyethyl)-3-methyl-2-[3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]indole-5-sulfonic acid
CID 123710484
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
2-[3-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-5-hydroxysulfanyl-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]-2-methylprop-1-enyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 163729947
(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
2-[3-[1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 158197974
(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-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[5-[5-methoxysulfonyl-3-(3-methoxysulfonylpropyl)-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-5-sulfonic acid
CID 123489529
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
(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
6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid
CID 123576795
6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129200529
(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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid?
The IUPAC name of 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 123226304) is 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid is CC(C)(C)OCCC(C)(C)N1C(=CC=CC=CC=CC2=[N+](C(C)(C)CCOC(C)(C)CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid?
The InChIKey is XLJSFGNQVGRKDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H77N3O18S4/c1-50(2,3)74-33-31-51(4,5)56-43-23-21-39(79(68,69)70)37-41(43)54(10,28-17-35-77(62,63)64)45(56)19-15-13-12-14-16-20-46-55(11,29-18-36-78(65,66)67)42-38-40(80(71,72)73)22-24-44(42)57(46)52(6,7)32-34-75-53(8,9)30-27-49(61)76-58-47(59)25-26-48(58)60/h12-16,19-24,37-38H,17-18,25-36H2,1-11H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)/p+1.
What are the key properties of 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid?
2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1197.50 g/mol, XLogP of 8.54, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-[4-[5-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 123226304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).