(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate

C108H118F4N11O18S5+ — CID 158709686

About (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate

(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate (PubChem CID 158709686) has the molecular formula C108H118F4N11O18S5+ and a molecular weight of 2094.52 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate
• PubChem CID: 158709686
• Molecular Formula: C108H118F4N11O18S5+
• Molecular Weight: 2094.52 g/mol
• Exact Mass: 2092.72
• IUPAC Name: (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate
• SMILES: CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@@H](C(=O)COc3c(F)c(F)c(C(=O)CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(S(=O)(=O)O)ccc87)cc-6oc6cc(N7CCc8cc(C)ccc87)ccc56)CC4)c(F)c3F)N3C=C([C@](C)(NC(=O)c4ccsc4)C4CCC(C)CC4)NN3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C108H117F4N11O18S5/c1-9-119-85-42-36-76(145(134,135)136)61-81(85)106(4,5)94(119)25-12-10-13-26-95-107(6,7)82-62-77(146(137,138)139)37-43-86(82)122(95)51-19-11-14-27-96(126)113-49-18-17-22-87(123-63-93(116-117-123)108(8,72-31-28-66(2)29-32-72)115-105(128)71-48-56-142-65-71)89(125)64-140-103-101(111)99(109)98(100(110)102(103)112)88(124)23-20-50-114-104(127)68-44-52-118(53-45-68)143(129,130)92-24-16-15-21-80(92)97-78-38-33-73(120-54-46-69-57-67(3)30-40-83(69)120)59-90(78)141-91-60-74(34-39-79(91)97)121-55-47-70-58-75(144(131,132)133)35-41-84(70)121/h10,12-13,15-16,21,24-26,30,33-43,48,56-63,65-66,68,72,87,116-117H,9,11,14,17-20,22-23,27-29,31-32,44-47,49-55,64H2,1-8H3,(H4-2,113,114,115,126,127,128,131,132,133,134,135,136,137,138,139)/p+1/t66?,72?,87-,108+/m0/s1
• InChIKey: IIOGXJUIYOETGN-QZSRELGTSA-O
• XLogP: 17.30
• TPSA: 386.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.52
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate (CID 158709686) is (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate is CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@@H](C(=O)COc3c(F)c(F)c(C(=O)CCCNC(=O)C4CCN(S(=O)(=O)c5ccccc5-c5c6cc/c(=[N+]7/CCc8cc(S(=O)(=O)O)ccc87)cc-6oc6cc(N7CCc8cc(C)ccc87)ccc56)CC4)c(F)c3F)N3C=C([C@](C)(NC(=O)c4ccsc4)C4CCC(C)CC4)NN3)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)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate?

The InChIKey is IIOGXJUIYOETGN-QZSRELGTSA-O. The full InChI is InChI=1S/C108H117F4N11O18S5/c1-9-119-85-42-36-76(145(134,135)136)61-81(85)106(4,5)94(119)25-12-10-13-26-95-107(6,7)82-62-77(146(137,138)139)37-43-86(82)122(95)51-19-11-14-27-96(126)113-49-18-17-22-87(123-63-93(116-117-123)108(8,72-31-28-66(2)29-32-72)115-105(128)71-48-56-142-65-71)89(125)64-140-103-101(111)99(109)98(100(110)102(103)112)88(124)23-20-50-114-104(127)68-44-52-118(53-45-68)143(129,130)92-24-16-15-21-80(92)97-78-38-33-73(120-54-46-69-57-67(3)30-40-83(69)120)59-90(78)141-91-60-74(34-39-79(91)97)121-55-47-70-58-75(144(131,132)133)35-41-84(70)121/h10,12-13,15-16,21,24-26,30,33-43,48,56-63,65-66,68,72,87,116-117H,9,11,14,17-20,22-23,27-29,31-32,44-47,49-55,64H2,1-8H3,(H4-2,113,114,115,126,127,128,131,132,133,134,135,136,137,138,139)/p+1/t66?,72?,87-,108+/m0/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate?

(2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate has a molecular weight of 2094.52 g/mol, XLogP of 17.30, 37 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-[6-[[(5S)-5-[5-[(1R)-1-(4-methylcyclohexyl)-1-(thiophene-3-carbonylamino)ethyl]-1,2-dihydrotriazol-3-yl]-6-oxo-7-[2,3,5,6-tetrafluoro-4-[4-[[1-[2-[3-(5-methyl-2,3-dihydroindol-1-yl)-6-(5-sulfo-2,3-dihydroindol-1-ium-1-ylidene)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoyl]phenoxy]heptyl]amino]-6-oxohexyl]indole-5-sulfonate is sourced from PubChem (CID 158709686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).