(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C53H72N6O17S2 — CID 71505618

About (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 71505618) has the molecular formula C53H72N6O17S2 and a molecular weight of 1129.32 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 71505618
• Molecular Formula: C53H72N6O17S2
• Molecular Weight: 1129.32 g/mol
• Exact Mass: 1128.44
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C53H72N6O17S2/c1-6-58-42-24-21-36(77(69,70)71)33-38(42)52(2,3)44(58)18-11-8-7-9-12-19-45-53(4,5)39-34-37(78(72,73)74)22-25-43(39)59(45)29-16-10-13-20-46(60)55-28-30-75-31-32-76-35-47(61)54-27-15-14-17-40(49(64)65)56-51(68)57-41(50(66)67)23-26-48(62)63/h7-9,11-12,18-19,21-22,24-25,33-34,40-41H,6,10,13-17,20,23,26-32,35H2,1-5H3,(H8-,54,55,56,57,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/t40-,41-/m0/s1
• InChIKey: LNUKFVPTEJQTKI-YATWDLPUSA-N
• XLogP: 4.65
• TPSA: 347.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.32
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 71505618) is (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is LNUKFVPTEJQTKI-YATWDLPUSA-N. The full InChI is InChI=1S/C53H72N6O17S2/c1-6-58-42-24-21-36(77(69,70)71)33-38(42)52(2,3)44(58)18-11-8-7-9-12-19-45-53(4,5)39-34-37(78(72,73)74)22-25-43(39)59(45)29-16-10-13-20-46(60)55-28-30-75-31-32-76-35-47(61)54-27-15-14-17-40(49(64)65)56-51(68)57-41(50(66)67)23-26-48(62)63/h7-9,11-12,18-19,21-22,24-25,33-34,40-41H,6,10,13-17,20,23,26-32,35H2,1-5H3,(H8-,54,55,56,57,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/t40-,41-/m0/s1.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 1129.32 g/mol, XLogP of 4.65, 33 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 71505618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).