(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C48H64N5O16S4+ — CID 16667114

IUPAC(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESCN(CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCCS(=O)(=O)O
InChIInChI=1S/C48H63N5O16S4/c1-47(2)37-32-35(72(64,65)50(5)34-43(54)49-27-13-9-12-20-46(57)69-53-44(55)25-26-45(53)56)21-23-39(37)51(28-14-16-30-70(58,59)60)41(47)18-10-7-6-8-11-19-42-48(3,4)38-33-36(73(66,67)68)22-24-40(38)52(42)29-15-17-31-71(61,62)63/h6-8,10-11,18-19,21-24,32-33H,9,12-17,20,25-31,34H2,1-5H3,(H3-,49,54,58,59,60,61,62,63,66,67,68)/p+1
InChIKeyZGODFICDEOXTSC-UHFFFAOYSA-O
MW1095.33 g/mol
LogP4.90
Rot. Bonds26

About (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 16667114) has the molecular formula C48H64N5O16S4+ and a molecular weight of 1095.33 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
PubChem CID16667114
Molecular FormulaC48H64N5O16S4+
Molecular Weight1095.33 g/mol
Exact Mass1094.32
IUPAC Name(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
SMILESCN(CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCCS(=O)(=O)O
InChIInChI=1S/C48H63N5O16S4/c1-47(2)37-32-35(72(64,65)50(5)34-43(54)49-27-13-9-12-20-46(57)69-53-44(55)25-26-45(53)56)21-23-39(37)51(28-14-16-30-70(58,59)60)41(47)18-10-7-6-8-11-19-42-48(3,4)38-33-36(73(66,67)68)22-24-40(38)52(42)29-15-17-31-71(61,62)63/h6-8,10-11,18-19,21-24,32-33H,9,12-17,20,25-31,34H2,1-5H3,(H3-,49,54,58,59,60,61,62,63,66,67,68)/p+1
InChIKeyZGODFICDEOXTSC-UHFFFAOYSA-O
XLogP4.90
TPSA299.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.33
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 16667114) is (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CN(CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCCS(=O)(=O)O.
What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
The InChIKey is ZGODFICDEOXTSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H63N5O16S4/c1-47(2)37-32-35(72(64,65)50(5)34-43(54)49-27-13-9-12-20-46(57)69-53-44(55)25-26-45(53)56)21-23-39(37)51(28-14-16-30-70(58,59)60)41(47)18-10-7-6-8-11-19-42-48(3,4)38-33-36(73(66,67)68)22-24-40(38)52(42)29-15-17-31-71(61,62)63/h6-8,10-11,18-19,21-24,32-33H,9,12-17,20,25-31,34H2,1-5H3,(H3-,49,54,58,59,60,61,62,63,66,67,68)/p+1.
What are the key properties of (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?
(2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1095.33 g/mol, XLogP of 4.90, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E,6E)-7-[5-[[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-2-oxoethyl]-methylsulfamoyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 16667114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).