(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C42H54N3O17S4+ — CID 157422653

About (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 157422653) has the molecular formula C42H54N3O17S4+ and a molecular weight of 1001.17 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 157422653
• Molecular Formula: C42H54N3O17S4+
• Molecular Weight: 1001.17 g/mol
• Exact Mass: 1000.23
• IUPAC Name: (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)CC(CS(=O)(=O)O)C(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C42H53N3O17S4/c1-41(2)32-13-6-7-14-34(32)43(22-10-24-63(50,51)52)36(41)15-9-16-37-42(3,33-27-31(66(59,60)61)17-18-35(33)44(37)23-11-25-64(53,54)55)21-8-4-5-12-30(46)26-29(28-65(56,57)58)40(49)62-45-38(47)19-20-39(45)48/h6-7,9,13-18,27,29H,4-5,8,10-12,19-26,28H2,1-3H3,(H3-,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: HKJNGDHCKQNBNU-UHFFFAOYSA-O
• XLogP: 4.10
• TPSA: 304.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.17
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 157422653) is (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)CC(CS(=O)(=O)O)C(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is HKJNGDHCKQNBNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H53N3O17S4/c1-41(2)32-13-6-7-14-34(32)43(22-10-24-63(50,51)52)36(41)15-9-16-37-42(3,33-27-31(66(59,60)61)17-18-35(33)44(37)23-11-25-64(53,54)55)21-8-4-5-12-30(46)26-29(28-65(56,57)58)40(49)62-45-38(47)19-20-39(45)48/h6-7,9,13-18,27,29H,4-5,8,10-12,19-26,28H2,1-3H3,(H3-,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1001.17 g/mol, XLogP of 4.10, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 157422653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).