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

C39H48N3O7S+ — CID 58528040

IUPAC4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C39H47N3O7S/c1-38(2)29-17-10-12-19-31(29)40(26-14-6-9-23-37(45)49-42-35(43)24-25-36(42)44)33(38)21-7-5-8-22-34-39(3,4)30-18-11-13-20-32(30)41(34)27-15-16-28-50(46,47)48/h5,7-8,10-13,17-22H,6,9,14-16,23-28H2,1-4H3/p+1
InChIKeyBMICCHYLJBUIFT-UHFFFAOYSA-O
MW702.89 g/mol
LogP6.69
Rot. Bonds15

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

4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 58528040) has the molecular formula C39H48N3O7S+ and a molecular weight of 702.89 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
PubChem CID58528040
Molecular FormulaC39H48N3O7S+
Molecular Weight702.89 g/mol
Exact Mass702.32
IUPAC Name4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C39H47N3O7S/c1-38(2)29-17-10-12-19-31(29)40(26-14-6-9-23-37(45)49-42-35(43)24-25-36(42)44)33(38)21-7-5-8-22-34-39(3,4)30-18-11-13-20-32(30)41(34)27-15-16-28-50(46,47)48/h5,7-8,10-13,17-22H,6,9,14-16,23-28H2,1-4H3/p+1
InChIKeyBMICCHYLJBUIFT-UHFFFAOYSA-O
XLogP6.69
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-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]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 58528040) is 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-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]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-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]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21.
What is the InChIKey of 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The InChIKey is BMICCHYLJBUIFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H47N3O7S/c1-38(2)29-17-10-12-19-31(29)40(26-14-6-9-23-37(45)49-42-35(43)24-25-36(42)44)33(38)21-7-5-8-22-34-39(3,4)30-18-11-13-20-32(30)41(34)27-15-16-28-50(46,47)48/h5,7-8,10-13,17-22H,6,9,14-16,23-28H2,1-4H3/p+1.
What are the key properties of 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 702.89 g/mol, XLogP of 6.69, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58528040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).