2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

C43H60N3O13S3+ — CID 123568972

About 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (PubChem CID 123568972) has the molecular formula C43H60N3O13S3+ and a molecular weight of 923.16 g/mol. Its IUPAC name is 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• PubChem CID: 123568972
• Molecular Formula: C43H60N3O13S3+
• Molecular Weight: 923.16 g/mol
• Exact Mass: 922.33
• IUPAC Name: 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• SMILES: COCCOCCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCCC(N)=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)O)N(CCOC)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C43H59N3O13S3/c1-42(22-14-30-60(48,49)50)36-32-34(62(54,55)58-5)19-21-37(36)45(24-13-9-12-17-41(44)47)39(42)15-10-7-6-8-11-16-40-43(2,23-26-59-29-28-57-4)35-31-33(61(51,52)53)18-20-38(35)46(40)25-27-56-3/h6-8,10-11,15-16,18-21,31-32H,9,12-14,17,22-30H2,1-5H3,(H3-,44,47,48,49,50,51,52,53)/p+1
• InChIKey: HTMVSNAHMZXHSZ-UHFFFAOYSA-O
• XLogP: 5.37
• TPSA: 229.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.16
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The IUPAC name of 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (CID 123568972) is 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

What is the SMILES notation for 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The canonical SMILES for 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is COCCOCCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCCC(N)=O)c3ccc(S(=O)(=O)OC)cc3C2(C)CCCS(=O)(=O)O)N(CCOC)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The InChIKey is HTMVSNAHMZXHSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H59N3O13S3/c1-42(22-14-30-60(48,49)50)36-32-34(62(54,55)58-5)19-21-37(36)45(24-13-9-12-17-41(44)47)39(42)15-10-7-6-8-11-16-40-43(2,23-26-59-29-28-57-4)35-31-33(61(51,52)53)18-20-38(35)46(40)25-27-56-3/h6-8,10-11,15-16,18-21,31-32H,9,12-14,17,22-30H2,1-5H3,(H3-,44,47,48,49,50,51,52,53)/p+1.

What are the key properties of 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid has a molecular weight of 923.16 g/mol, XLogP of 5.37, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-(6-amino-6-oxohexyl)-5-methoxysulfonyl-3-methyl-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 123568972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).