1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C50H61FN5O8S2+ — CID 174307725

About 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 174307725) has the molecular formula C50H61FN5O8S2+ and a molecular weight of 943.20 g/mol. Its IUPAC name is 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 174307725
• Molecular Formula: C50H61FN5O8S2+
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.39
• IUPAC Name: 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NC34CC5CC(C3)C(NCC(=O)N3Cc6ccc(F)cc6C3)(C5)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C50H60FN5O8S2/c1-6-55-41-18-16-37(65(59,60)61)23-39(41)47(2,3)43(55)11-10-12-44-48(4,5)40-24-38(66(62,63)64)17-19-42(40)56(44)20-9-7-8-13-45(57)53-49-25-32-21-35(27-49)50(26-32,31-49)52-28-46(58)54-29-33-14-15-36(51)22-34(33)30-54/h10-12,14-19,22-24,32,35,52H,6-9,13,20-21,25-31H2,1-5H3,(H2-,53,57,59,60,61,62,63,64)/p+1
• InChIKey: DVTCTZMCICZJNC-UHFFFAOYSA-O
• XLogP: 7.46
• TPSA: 176.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 174307725) is 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NC34CC5CC(C3)C(NCC(=O)N3Cc6ccc(F)cc6C3)(C5)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is DVTCTZMCICZJNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H60FN5O8S2/c1-6-55-41-18-16-37(65(59,60)61)23-39(41)47(2,3)43(55)11-10-12-44-48(4,5)40-24-38(66(62,63)64)17-19-42(40)56(44)20-9-7-8-13-45(57)53-49-25-32-21-35(27-49)50(26-32,31-49)52-28-46(58)54-29-33-14-15-36(51)22-34(33)30-54/h10-12,14-19,22-24,32,35,52H,6-9,13,20-21,25-31H2,1-5H3,(H2-,53,57,59,60,61,62,63,64)/p+1.

What are the key properties of 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 943.20 g/mol, XLogP of 7.46, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-tricyclo[3.3.1.03,7]nonanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 174307725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).