1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid

C40H54N3O13S4+ — CID 123965784

About 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid

1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 123965784) has the molecular formula C40H54N3O13S4+ and a molecular weight of 913.15 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 123965784
• Molecular Formula: C40H54N3O13S4+
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.25
• IUPAC Name: 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCCNC(=O)CCCC1(C)C(C=CC=CC=CC=C2N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C40H53N3O13S4/c1-5-24-41-38(44)17-12-22-39(3)33-29-31(60(54,55)56)19-21-35(33)43(25-14-27-58(48,49)50)37(39)16-11-9-7-8-10-15-36-40(4,23-13-26-57(45,46)47)32-28-30(59(51,52)53)18-20-34(32)42(36)6-2/h7-11,15-16,18-21,28-29H,5-6,12-14,17,22-27H2,1-4H3,(H4-,41,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: QSLYMZWMDUGBFK-UHFFFAOYSA-O
• XLogP: 5.53
• TPSA: 252.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 123965784) is 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid is CCCNC(=O)CCCC1(C)C(C=CC=CC=CC=C2N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is QSLYMZWMDUGBFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H53N3O13S4/c1-5-24-41-38(44)17-12-22-39(3)33-29-31(60(54,55)56)19-21-35(33)43(25-14-27-58(48,49)50)37(39)16-11-9-7-8-10-15-36-40(4,23-13-26-57(45,46)47)32-28-30(59(51,52)53)18-20-34(32)42(36)6-2/h7-11,15-16,18-21,28-29H,5-6,12-14,17,22-27H2,1-4H3,(H4-,41,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1.

What are the key properties of 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid?

1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 913.15 g/mol, XLogP of 5.53, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 123965784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).