(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

C69H91N11O19S2 — CID 58661411

About (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (PubChem CID 58661411) has the molecular formula C69H91N11O19S2 and a molecular weight of 1442.68 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• PubChem CID: 58661411
• Molecular Formula: C69H91N11O19S2
• Molecular Weight: 1442.68 g/mol
• Exact Mass: 1441.59
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
• SMILES: CCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(CC)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)CNC(=O)CNC(=O)CCCN2C(=O)C=CC2=O)cc1OC
• InChI: InChI=1S/C69H91N11O19S2/c1-9-33-70-60(82)26-20-37-99-56-41-54(80(90)91)48(40-55(56)98-8)45(3)75-63(85)44-74-67(89)51(76-64(86)43-73-62(84)42-72-61(83)25-19-36-79-65(87)31-32-66(79)88)21-16-17-34-71-59(81)24-15-12-18-35-78-53-30-28-47(101(95,96)97)39-50(53)69(6,7)58(78)23-14-11-13-22-57-68(4,5)49-38-46(100(92,93)94)27-29-52(49)77(57)10-2/h11,13-14,22-23,27-32,38-41,45,51H,9-10,12,15-21,24-26,33-37,42-44H2,1-8H3,(H8-,70,71,72,73,74,75,76,81,82,83,84,85,86,89,92,93,94,95,96,97)/t45?,51-/m0/s1
• InChIKey: FWIOEDJXASPECD-FMWQAFHGSA-N
• XLogP: 4.89
• TPSA: 420.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate (CID 58661411) is (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is CCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(CC)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)CNC(=O)CNC(=O)CCCN2C(=O)C=CC2=O)cc1OC.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

The InChIKey is FWIOEDJXASPECD-FMWQAFHGSA-N. The full InChI is InChI=1S/C69H91N11O19S2/c1-9-33-70-60(82)26-20-37-99-56-41-54(80(90)91)48(40-55(56)98-8)45(3)75-63(85)44-74-67(89)51(76-64(86)43-73-62(84)42-72-61(83)25-19-36-79-65(87)31-32-66(79)88)21-16-17-34-71-59(81)24-15-12-18-35-78-53-30-28-47(101(95,96)97)39-50(53)69(6,7)58(78)23-14-11-13-22-57-68(4,5)49-38-46(100(92,93)94)27-29-52(49)77(57)10-2/h11,13-14,22-23,27-32,38-41,45,51H,9-10,12,15-21,24-26,33-37,42-44H2,1-8H3,(H8-,70,71,72,73,74,75,76,81,82,83,84,85,86,89,92,93,94,95,96,97)/t45?,51-/m0/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate has a molecular weight of 1442.68 g/mol, XLogP of 4.89, 40 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[[(5S)-5-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-6-[[2-[1-[5-methoxy-2-nitro-4-[4-oxo-4-(propylamino)butoxy]phenyl]ethylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 58661411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).