1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate

C226H293ClI6N14O12 — CID 159679729

IUPAC1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate
SMILESCCCCCCCCCCCCCCCCCCC[n+]1c(C=CC=C2Oc3ccccc3N2CCCCCCCCCCCCCCCCCC)oc2ccccc21.CCCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCCC)Oc2ccccc21.CCCCCCN1/C(=C\C=C\c2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-].[I-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H87N2O2.C33H33N2.C31H41N2O2.C29H37N2O2.C27H33N2O2.C27H33N2.C25H29N2.ClHO4.6HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-48-56-50-42-35-37-44-52(50)58-54(56)46-40-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6;1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;2-1(3,4)5;;;;;;/h34-37,40-46H,3-33,38-39,47-48H2,1-2H3;7-21H,1-6H3;11-14,17-23H,3-10,15-16,24-25H2,1-2H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;9-19H,7-8H2,1-6H3;7-17H,1-6H3;(H,2,3,4,5);6*1H/q7*+1;;;;;;;/p-7
InChIKeyATTIAWSKUAQLBV-UHFFFAOYSA-G
MW4194.79 g/mol
LogP37.33
Rot. Bonds81

About 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate

1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate (PubChem CID 159679729) has the molecular formula C226H293ClI6N14O12 and a molecular weight of 4194.79 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate.

Molecular Properties

Compound Name1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate
PubChem CID159679729
Molecular FormulaC226H293ClI6N14O12
Molecular Weight4194.79 g/mol
Exact Mass4191.67
IUPAC Name1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate
SMILESCCCCCCCCCCCCCCCCCCC[n+]1c(C=CC=C2Oc3ccccc3N2CCCCCCCCCCCCCCCCCC)oc2ccccc21.CCCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCCC)Oc2ccccc21.CCCCCCN1/C(=C\C=C\c2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-].[I-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H87N2O2.C33H33N2.C31H41N2O2.C29H37N2O2.C27H33N2O2.C27H33N2.C25H29N2.ClHO4.6HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-48-56-50-42-35-37-44-52(50)58-54(56)46-40-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6;1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;2-1(3,4)5;;;;;;/h34-37,40-46H,3-33,38-39,47-48H2,1-2H3;7-21H,1-6H3;11-14,17-23H,3-10,15-16,24-25H2,1-2H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;9-19H,7-8H2,1-6H3;7-17H,1-6H3;(H,2,3,4,5);6*1H/q7*+1;;;;;;;/p-7
InChIKeyATTIAWSKUAQLBV-UHFFFAOYSA-G
XLogP37.33
TPSA228.95 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds81
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004194.79
LogP ≤ 537.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate with MolForge

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Related Compounds

2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 172441860
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]benzo[e][1,3]benzoxazole
CID 172463882
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
CID 172464125
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzoxazol-3-ium iodide
CID 172468471
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium iodide
CID 172470198
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
CID 172470427
N,N-dimethyl-3-[3-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]carbazol-9-yl]propan-1-amine iodide
CID 172471432
2-[(E)-[1-[(2-fluorophenyl)methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
CID 57587341
2-[[1-[(2-Fluorophenyl)methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
CID 68039530
2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
CID 70942857
7-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]propan-2-yl]phenyl]-20-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-8,19-dioxa-6,21-diazahexacyclo[15.7.0.02,10.05,9.011,16.018,22]tetracosa-1(17),2(10),3,5(9),6,11,13,15,18(22),20,23-undecaene
CID 89973729
18-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]phenyl]propan-2-yl]phenyl]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene
CID 89973731

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate?
The IUPAC name of 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate (CID 159679729) is 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate.
What is the SMILES notation for 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate?
The canonical SMILES for 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate is CCCCCCCCCCCCCCCCCCC[n+]1c(C=CC=C2Oc3ccccc3N2CCCCCCCCCCCCCCCCCC)oc2ccccc21.CCCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCCC)Oc2ccccc21.CCCCCCN1/C(=C\C=C\c2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21.CCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCC)Oc2ccccc21.CCN1C(=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-].[I-].[I-].[I-].[I-].[I-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate?
The InChIKey is ATTIAWSKUAQLBV-UHFFFAOYSA-G. The full InChI is InChI=1S/C54H87N2O2.C33H33N2.C31H41N2O2.C29H37N2O2.C27H33N2O2.C27H33N2.C25H29N2.ClHO4.6HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-48-56-50-42-35-37-44-52(50)58-54(56)46-40-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6;1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29;1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;1-24(2)18-12-7-9-14-20(18)26(5)22(24)16-11-17-23-25(3,4)19-13-8-10-15-21(19)27(23)6;2-1(3,4)5;;;;;;/h34-37,40-46H,3-33,38-39,47-48H2,1-2H3;7-21H,1-6H3;11-14,17-23H,3-10,15-16,24-25H2,1-2H3;9-12,15-21H,3-8,13-14,22-23H2,1-2H3;7-10,13-19H,3-6,11-12,20-21H2,1-2H3;9-19H,7-8H2,1-6H3;7-17H,1-6H3;(H,2,3,4,5);6*1H/q7*+1;;;;;;;/p-7.
What are the key properties of 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate?
1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate has a molecular weight of 4194.79 g/mol, XLogP of 37.33, 81 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;3-heptyl-2-[3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2E)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;2-[3-(3-nonadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-octadecyl-1,3-benzoxazole;3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;1,1,3-trimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;hexaiodide;perchlorate is sourced from PubChem (CID 159679729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).