2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C49H68N5O21S6+ — CID 161213376

IUPAC2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCCOC(=O)C1(C(=O)NCCS(=O)(=O)O)CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)N(C)CCCC(=O)NCCS(=O)(=O)O)cc3C2(C)C)C1
InChIInChI=1S/C49H67N5O21S6/c1-7-75-46(57)49(45(56)51-21-28-79(67,68)69)32-34(29-35(33-49)13-19-43-48(4,5)39-31-37(81(72,73)74)15-17-41(39)54(43)24-10-26-77(61,62)63)12-18-42-47(2,3)38-30-36(14-16-40(38)53(42)23-9-25-76(58,59)60)80(70,71)52(6)22-8-11-44(55)50-20-27-78(64,65)66/h12-19,29-31H,7-11,20-28,32-33H2,1-6H3,(H6-,50,51,55,56,58,59,60,61,62,63,64,65,66,67,68,69,72,73,74)/p+1
InChIKeyUWNNWLFMGZEUMX-UHFFFAOYSA-O
MW1255.50 g/mol
LogP2.71
Rot. Bonds27

About 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 161213376) has the molecular formula C49H68N5O21S6+ and a molecular weight of 1255.50 g/mol. Its IUPAC name is 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
PubChem CID161213376
Molecular FormulaC49H68N5O21S6+
Molecular Weight1255.50 g/mol
Exact Mass1254.27
IUPAC Name2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCCOC(=O)C1(C(=O)NCCS(=O)(=O)O)CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)N(C)CCCC(=O)NCCS(=O)(=O)O)cc3C2(C)C)C1
InChIInChI=1S/C49H67N5O21S6/c1-7-75-46(57)49(45(56)51-21-28-79(67,68)69)32-34(29-35(33-49)13-19-43-48(4,5)39-31-37(81(72,73)74)15-17-41(39)54(43)24-10-26-77(61,62)63)12-18-42-47(2,3)38-30-36(14-16-40(38)53(42)23-9-25-76(58,59)60)80(70,71)52(6)22-8-11-44(55)50-20-27-78(64,65)66/h12-19,29-31H,7-11,20-28,32-33H2,1-6H3,(H6-,50,51,55,56,58,59,60,61,62,63,64,65,66,67,68,69,72,73,74)/p+1
InChIKeyUWNNWLFMGZEUMX-UHFFFAOYSA-O
XLogP2.71
TPSA399.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.50
LogP ≤ 52.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid with MolForge

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Related Compounds

(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 137043185
6-[[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
CID 154046256
4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
CID 86287853
4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
CID 86288265
(2E)-2-[2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 137153973
2-[2-[5-[(6-ethoxy-6-oxohexyl)carbamoyl]-3-[2-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163732074
3-[2-[2-[5-(5-carboxypentylcarbamoyl)-3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-(2,2,2-trifluoroacetyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171929293
(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 89286843
3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 154034153
4-[(5E)-1-benzoyl-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
CID 86288485
4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
CID 86288568
2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 154038307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The IUPAC name of 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 161213376) is 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.
What is the SMILES notation for 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The canonical SMILES for 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CCOC(=O)C1(C(=O)NCCS(=O)(=O)O)CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)N(C)CCCC(=O)NCCS(=O)(=O)O)cc3C2(C)C)C1.
What is the InChIKey of 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The InChIKey is UWNNWLFMGZEUMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H67N5O21S6/c1-7-75-46(57)49(45(56)51-21-28-79(67,68)69)32-34(29-35(33-49)13-19-43-48(4,5)39-31-37(81(72,73)74)15-17-41(39)54(43)24-10-26-77(61,62)63)12-18-42-47(2,3)38-30-36(14-16-40(38)53(42)23-9-25-76(58,59)60)80(70,71)52(6)22-8-11-44(55)50-20-27-78(64,65)66/h12-19,29-31H,7-11,20-28,32-33H2,1-6H3,(H6-,50,51,55,56,58,59,60,61,62,63,64,65,66,67,68,69,72,73,74)/p+1.
What are the key properties of 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1255.50 g/mol, XLogP of 2.71, 27 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 161213376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).