2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide

C242H377I4N9O2 — CID 157200232

IUPAC2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CN1C(=CC=CC=Cc2cc[n+](CCCC)c3ccccc23)C(C)(C)c2c1ccc1ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[I-].[I-].[I-].[I-]
InChIInChI=1S/C64H59N2.C63H55N2.C61H54N3O2.C54H33N2.4HI.88H2/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-34-39-45-53-65-59-48-44-43-47-57(59)63(4,5)61(65)49-41-37-36-38-42-50-62-64(6,7)58-55-56(3)51-52-60(58)66(62)54-46-40-35-32-30-21-19-17-15-13-11-9-2;1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-53-65-58-51-50-54-44-37-38-45-55(54)61(58)63(5,6)60(65)49-43-48-59-62(3,4)56-46-39-40-47-57(56)64(59)52-41-35-33-31-29-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-33-35-42-50-62-56-45-41-40-44-54(56)60(3,4)58(62)46-38-37-39-47-59-61(5,6)55-52-53(64(65)66)48-49-57(55)63(59)51-43-36-34-31-29-20-18-16-14-12-10-8-2;1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-44-56-51-41-40-46-35-29-30-37-49(46)53(51)54(3,4)52(56)39-28-26-27-34-47-42-45-55(43-8-6-2)50-38-32-31-36-48(47)50;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,36-38,41-44,47-52,55H,9,11,13,15,17,19,21,30,32,35,40,46,54H2,2-7H3;1,37-40,43-51H,8,10,12,14,16,18,20,29,31,33,35,41,52H2,2-6H3;1,37-41,44-49,52H,8,10,12,14,16,18,20,29,31,34,36,43,51H2,2-6H3;1,26-32,34-42,45H,6,8,43H2,2-4H3;92*1H/q4*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4
InChIKeyCVYTZKWTTOAMRW-UHFFFAOYSA-J
MW3952.35 g/mol
LogP52.54
Rot. Bonds55

About 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide

2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide (PubChem CID 157200232) has the molecular formula C242H377I4N9O2 and a molecular weight of 3952.35 g/mol. Its IUPAC name is 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide.

Molecular Properties

Compound Name2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide
PubChem CID157200232
Molecular FormulaC242H377I4N9O2
Molecular Weight3952.35 g/mol
Exact Mass3949.59
IUPAC Name2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CN1C(=CC=CC=Cc2cc[n+](CCCC)c3ccccc23)C(C)(C)c2c1ccc1ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[I-].[I-].[I-].[I-]
InChIInChI=1S/C64H59N2.C63H55N2.C61H54N3O2.C54H33N2.4HI.88H2/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-34-39-45-53-65-59-48-44-43-47-57(59)63(4,5)61(65)49-41-37-36-38-42-50-62-64(6,7)58-55-56(3)51-52-60(58)66(62)54-46-40-35-32-30-21-19-17-15-13-11-9-2;1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-53-65-58-51-50-54-44-37-38-45-55(54)61(58)63(5,6)60(65)49-43-48-59-62(3,4)56-46-39-40-47-57(56)64(59)52-41-35-33-31-29-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-33-35-42-50-62-56-45-41-40-44-54(56)60(3,4)58(62)46-38-37-39-47-59-61(5,6)55-52-53(64(65)66)48-49-57(55)63(59)51-43-36-34-31-29-20-18-16-14-12-10-8-2;1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-44-56-51-41-40-46-35-29-30-37-49(46)53(51)54(3,4)52(56)39-28-26-27-34-47-42-45-55(43-8-6-2)50-38-32-31-36-48(47)50;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,36-38,41-44,47-52,55H,9,11,13,15,17,19,21,30,32,35,40,46,54H2,2-7H3;1,37-40,43-51H,8,10,12,14,16,18,20,29,31,33,35,41,52H2,2-6H3;1,37-41,44-49,52H,8,10,12,14,16,18,20,29,31,34,36,43,51H2,2-6H3;1,26-32,34-42,45H,6,8,43H2,2-4H3;92*1H/q4*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4
InChIKeyCVYTZKWTTOAMRW-UHFFFAOYSA-J
XLogP52.54
TPSA69.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms257
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003952.35
LogP ≤ 552.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide with MolForge

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Related Compounds

2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole
CID 137146717
(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;molecular hydrogen;iodide
CID 159218709
(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethyl-3-tetradecylbenzo[e]indole;methane;molecular hydrogen
CID 162134627
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 59898916
(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate
CID 158972867
4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 59086639
3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate
CID 157327615
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide?
The IUPAC name of 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide (CID 157200232) is 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide.
What is the SMILES notation for 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide?
The canonical SMILES for 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CN1C(=CC=CC=Cc2cc[n+](CCCC)c3ccccc23)C(C)(C)c2c1ccc1ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccc([N+](=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C2/N(CCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[I-].[I-].[I-].[I-].
What is the InChIKey of 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide?
The InChIKey is CVYTZKWTTOAMRW-UHFFFAOYSA-J. The full InChI is InChI=1S/C64H59N2.C63H55N2.C61H54N3O2.C54H33N2.4HI.88H2/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-34-39-45-53-65-59-48-44-43-47-57(59)63(4,5)61(65)49-41-37-36-38-42-50-62-64(6,7)58-55-56(3)51-52-60(58)66(62)54-46-40-35-32-30-21-19-17-15-13-11-9-2;1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-42-53-65-58-51-50-54-44-37-38-45-55(54)61(58)63(5,6)60(65)49-43-48-59-62(3,4)56-46-39-40-47-57(56)64(59)52-41-35-33-31-29-20-18-16-14-12-10-8-2;1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-33-35-42-50-62-56-45-41-40-44-54(56)60(3,4)58(62)46-38-37-39-47-59-61(5,6)55-52-53(64(65)66)48-49-57(55)63(59)51-43-36-34-31-29-20-18-16-14-12-10-8-2;1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33-44-56-51-41-40-46-35-29-30-37-49(46)53(51)54(3,4)52(56)39-28-26-27-34-47-42-45-55(43-8-6-2)50-38-32-31-36-48(47)50;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,36-38,41-44,47-52,55H,9,11,13,15,17,19,21,30,32,35,40,46,54H2,2-7H3;1,37-40,43-51H,8,10,12,14,16,18,20,29,31,33,35,41,52H2,2-6H3;1,37-41,44-49,52H,8,10,12,14,16,18,20,29,31,34,36,43,51H2,2-6H3;1,26-32,34-42,45H,6,8,43H2,2-4H3;92*1H/q4*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4.
What are the key properties of 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide?
2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide has a molecular weight of 3952.35 g/mol, XLogP of 52.54, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-butylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indole;2-[(E,3E)-3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium;(2E)-2-[(2E,4E,6E)-7-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-tetradecylindole;(2E)-2-[(2E,4E)-5-(1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole;molecular hydrogen;tetraiodide is sourced from PubChem (CID 157200232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).