About sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide)
sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide) (PubChem CID 159979646) has the molecular formula C184H200ClN10NaO39S10+2
and a molecular weight of 3554.77 g/mol. Its IUPAC name is sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide).
Frequently Asked Questions
What is the IUPAC name of sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide)?
The IUPAC name of sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide) (CID 159979646) is sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide).
What is the SMILES notation for sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide)?
The canonical SMILES for sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide) is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)N(C)CCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(C)cc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(C(=O)C[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccccc3)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)C(C)(C)c2c1ccc1ccc(S(=O)(=O)[O-])cc21.CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)OC[C@@H](C(=O)OC3CC4C(O)[C@H](C3)N4C)c3ccccc3)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Na+].
What is the InChIKey of sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide)?
The InChIKey is OFPBDIIBYYCLMC-XERBXEERSA-O. The full InChI is InChI=1S/C67H70ClN3O8S2.C59H67N3O8S.C58H62N4O11S3.Na.4O3S/c1-8-70-57-37-35-54-56(43-46(2)44-59(54)81(76,77)78)65(57)66(3,4)60(70)25-17-11-18-26-61-67(5,6)64-55-45-52(80(73,74)75)34-30-48(55)31-36-58(64)71(61)40-20-12-19-27-62(72)69(7)41-42-79-51-32-28-50(29-33-51)63(49-23-15-10-16-24-49)53(38-39-68)47-21-13-9-14-22-47;1-9-61-47-29-27-43-38(3)31-37(2)32-45(43)55(47)58(4,5)51(61)21-15-11-16-22-52-59(6,7)54-44-35-42(71(66,67)68)26-24-40(44)25-28-48(54)62(52)30-18-12-17-23-53(63)69-36-46(39-19-13-10-14-20-39)57(65)70-41-33-49-56(64)50(34-41)60(49)8;1-8-60-42-30-27-35-26-28-37(75(68,69)70)33-40(35)50(42)56(2,3)46(60)23-14-10-15-24-47-57(4,5)49-39-21-18-22-45(76(71,72)73)38(39)29-31-43(49)61(47)32-17-11-16-25-48(64)59-51(36-19-12-9-13-20-36)44(63)34-41-53(65)62-52(55(66)67)58(6,7)74-54(41)62;;4*1-4(2)3/h9-11,13-18,21-26,28-37,43-45H,8,12,19-20,27,38-42H2,1-7H3,(H-,73,74,75,76,77,78);10-11,13-16,19-22,24-29,31-32,35,41,46,49-50,56,64H,9,12,17-18,23,30,33-34,36H2,1-8H3;9-10,12-15,18-24,26-31,33,41,51-52,54H,8,11,16-17,25,32,34H2,1-7H3,(H3-,59,64,66,67,68,69,70,71,72,73);;;;;/q;;;+1;;;;/p+1/b63-53-;;;;;;;/t;41?,46-,49+,50?,56?;41-,51?,52+,54-;;;;;/m.11...../s1.
What are the key properties of sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide)?
sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide) has a molecular weight of 3554.77 g/mol, XLogP of 26.48, 55 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[5-[3-[6-[2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,8-trimethylbenzo[e]indole-6-sulfonic acid;(2S,5R,6R)-6-[3-[6-[2-[5-(3-ethyl-1,1-dimethyl-8-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid;tetrakis(sulfur trioxide) is sourced from PubChem (CID 159979646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).