6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C43H57N4O12S2+ — CID 90147889

About 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 90147889) has the molecular formula C43H57N4O12S2+ and a molecular weight of 886.08 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 90147889
• Molecular Formula: C43H57N4O12S2+
• Molecular Weight: 886.08 g/mol
• Exact Mass: 885.34
• IUPAC Name: 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CN(OCCCCCC(=O)O)C(=O)c1cc2c([n+](CCCS(=O)(=O)O)c1)N=C(/C=C/C=C/C=C/C=C1/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C43H56N4O12S2/c1-42(2)34-28-31(41(52)45(5)59-26-16-10-14-21-39(50)51)30-46(24-17-27-60(53,54)55)40(34)44-36(42)18-11-7-6-8-12-19-37-43(3,4)33-29-32(61(56,57)58)22-23-35(33)47(37)25-15-9-13-20-38(48)49/h6-8,11-12,18-19,22-23,28-30H,9-10,13-17,20-21,24-27H2,1-5H3,(H3-,48,49,50,51,53,54,55,56,57,58)/p+1
• InChIKey: VADMIGXSVQGQKJ-UHFFFAOYSA-O
• XLogP: 6.51
• TPSA: 232.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 90147889) is 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CN(OCCCCCC(=O)O)C(=O)c1cc2c([n+](CCCS(=O)(=O)O)c1)N=C(/C=C/C=C/C=C/C=C1/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C.

What is the InChIKey of 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is VADMIGXSVQGQKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H56N4O12S2/c1-42(2)34-28-31(41(52)45(5)59-26-16-10-14-21-39(50)51)30-46(24-17-27-60(53,54)55)40(34)44-36(42)18-11-7-6-8-12-19-37-43(3,4)33-29-32(61(56,57)58)22-23-35(33)47(37)25-15-9-13-20-38(48)49/h6-8,11-12,18-19,22-23,28-30H,9-10,13-17,20-21,24-27H2,1-5H3,(H3-,48,49,50,51,53,54,55,56,57,58)/p+1.

What are the key properties of 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 886.08 g/mol, XLogP of 6.51, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 90147889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).