2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C43H55N4O13S3+ — CID 123360624

About 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 123360624) has the molecular formula C43H55N4O13S3+ and a molecular weight of 932.13 g/mol. Its IUPAC name is 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 123360624
• Molecular Formula: C43H55N4O13S3+
• Molecular Weight: 932.13 g/mol
• Exact Mass: 931.29
• IUPAC Name: 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C43H54N4O13S3/c1-5-45-35-18-16-31(62(54,55)56)29-33(35)42(2,22-12-28-61(51,52)53)37(45)13-8-6-9-14-38-43(3,23-27-60-4)34-30-32(63(57,58)59)17-19-36(34)46(38)25-11-7-10-15-39(48)44-24-26-47-40(49)20-21-41(47)50/h6,8-9,13-14,16-21,29-30H,5,7,10-12,15,22-28H2,1-4H3,(H3-,44,48,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: LWLDQKZNJXJFTI-UHFFFAOYSA-O
• XLogP: 4.64
• TPSA: 245.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.13
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 123360624) is 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is LWLDQKZNJXJFTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H54N4O13S3/c1-5-45-35-18-16-31(62(54,55)56)29-33(35)42(2,22-12-28-61(51,52)53)37(45)13-8-6-9-14-38-43(3,23-27-60-4)34-30-32(63(57,58)59)17-19-36(34)46(38)25-11-7-10-15-39(48)44-24-26-47-40(49)20-21-41(47)50/h6,8-9,13-14,16-21,29-30H,5,7,10-12,15,22-28H2,1-4H3,(H3-,44,48,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 932.13 g/mol, XLogP of 4.64, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 123360624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).