1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C51H62FN5O8S2 — CID 175969802

About 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 175969802) has the molecular formula C51H62FN5O8S2 and a molecular weight of 956.22 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-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 175969802
• Molecular Formula: C51H62FN5O8S2
• Molecular Weight: 956.22 g/mol
• Exact Mass: 955.40
• IUPAC Name: 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C51H62FN5O8S2/c1-6-56-42-18-16-38(66(60,61)62)23-40(42)48(2,3)44(56)11-10-12-45-49(4,5)41-24-39(67(63,64)65)17-19-43(41)57(45)20-9-7-8-13-46(58)54-51-27-33-21-34(28-51)26-50(25-33,32-51)53-29-47(59)55-30-35-14-15-37(52)22-36(35)31-55/h10-12,14-19,22-24,33-34,53H,6-9,13,20-21,25-32H2,1-5H3,(H2-,54,58,60,61,62,63,64,65)
• InChIKey: OOMIFNYFOUDRPO-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 179.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.22
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 175969802) is 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

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-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for 1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7ccc(F)cc7C6)(C5)C3)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-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is OOMIFNYFOUDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62FN5O8S2/c1-6-56-42-18-16-38(66(60,61)62)23-40(42)48(2,3)44(56)11-10-12-45-49(4,5)41-24-39(67(63,64)65)17-19-43(41)57(45)20-9-7-8-13-46(58)54-51-27-33-21-34(28-51)26-50(25-33,32-51)53-29-47(59)55-30-35-14-15-37(52)22-36(35)31-55/h10-12,14-19,22-24,33-34,53H,6-9,13,20-21,25-32H2,1-5H3,(H2-,54,58,60,61,62,63,64,65).

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-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 956.22 g/mol, XLogP of 7.51, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 175969802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).