1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide

C234H263Cl4I7N14O18S4 — CID 158692452

IUPAC1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide
SMILESC=O.C=O.C=O.CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3oc4ccccc4[n+]3CC)=C2Cl)Oc2ccccc21.CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(CO)ccc21.CCOC(=O)C1(C(C)=O)CC(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccccc3C2(C)C)C1.CCOC(=O)C1(C(C)=O)CC(/C=C/c2sc3ccccc3[n+]2C)=C/C(=C/C=C2\Sc3ccccc3N2C)C1.CCOC(=O)C1(C(C)=O)CC(=CC=C2Oc3ccccc3N2CC)C=C(C=Cc2oc3ccccc3[n+]2CC)C1.CN1C(=CC=C2CCCC(C=Cc3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C39H47N2O3.C38H48ClN2.C36H44ClN2O2.C33H35N2O5.C31H31N2O3S2.C28H28ClN2O2.C26H24ClN2S2.3CH2O.7HI/c1-9-40-32-18-14-12-16-30(32)37(5,6)34(40)22-20-28-24-29(26-39(25-28,27(4)42)36(43)44-11-3)21-23-35-38(7,8)31-17-13-15-19-33(31)41(35)10-2;1-7-9-26-40-32-20-13-11-18-30(32)37(3,4)34(40)24-22-28-16-15-17-29(36(28)39)23-25-35-38(5,6)31-19-12-14-21-33(31)41(35)27-10-8-2;1-8-38-30-17-13-24(23-40)21-28(30)35(3,4)32(38)19-14-25-11-10-12-26(34(25)37)15-20-33-36(5,6)29-22-27(41-7)16-18-31(29)39(33)9-2;1-5-34-26-12-8-10-14-28(26)39-30(34)18-16-24-20-25(22-33(21-24,23(4)36)32(37)38-7-3)17-19-31-35(6-2)27-13-9-11-15-29(27)40-31;1-5-36-30(35)31(21(2)34)19-22(14-16-28-32(3)24-10-6-8-12-26(24)37-28)18-23(20-31)15-17-29-33(4)25-11-7-9-13-27(25)38-29;1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;1-28-20-10-3-5-12-22(20)30-24(28)16-14-18-8-7-9-19(26(18)27)15-17-25-29(2)21-11-4-6-13-23(21)31-25;3*1-2;;;;;;;/h12-24H,9-11,25-26H2,1-8H3;11-14,18-25H,7-10,15-17,26-27H2,1-6H3;13-22,40H,8-12,23H2,1-7H3;8-20H,5-7,21-22H2,1-4H3;6-18H,5,19-20H2,1-4H3;5-8,12-19H,3-4,9-11H2,1-2H3;3-6,10-17H,7-9H2,1-2H3;3*1H2;7*1H/q7*+1;;;;;;;;;;/p-7
InChIKeyUPBCDPSRFIFUAY-UHFFFAOYSA-G
MW4718.17 g/mol
LogP33.00
Rot. Bonds46

About 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide

1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide (PubChem CID 158692452) has the molecular formula C234H263Cl4I7N14O18S4 and a molecular weight of 4718.17 g/mol. Its IUPAC name is 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide.

Molecular Properties

Compound Name1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide
PubChem CID158692452
Molecular FormulaC234H263Cl4I7N14O18S4
Molecular Weight4718.17 g/mol
Exact Mass4713.10
IUPAC Name1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide
SMILESC=O.C=O.C=O.CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3oc4ccccc4[n+]3CC)=C2Cl)Oc2ccccc21.CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(CO)ccc21.CCOC(=O)C1(C(C)=O)CC(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccccc3C2(C)C)C1.CCOC(=O)C1(C(C)=O)CC(/C=C/c2sc3ccccc3[n+]2C)=C/C(=C/C=C2\Sc3ccccc3N2C)C1.CCOC(=O)C1(C(C)=O)CC(=CC=C2Oc3ccccc3N2CC)C=C(C=Cc2oc3ccccc3[n+]2CC)C1.CN1C(=CC=C2CCCC(C=Cc3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C39H47N2O3.C38H48ClN2.C36H44ClN2O2.C33H35N2O5.C31H31N2O3S2.C28H28ClN2O2.C26H24ClN2S2.3CH2O.7HI/c1-9-40-32-18-14-12-16-30(32)37(5,6)34(40)22-20-28-24-29(26-39(25-28,27(4)42)36(43)44-11-3)21-23-35-38(7,8)31-17-13-15-19-33(31)41(35)10-2;1-7-9-26-40-32-20-13-11-18-30(32)37(3,4)34(40)24-22-28-16-15-17-29(36(28)39)23-25-35-38(5,6)31-19-12-14-21-33(31)41(35)27-10-8-2;1-8-38-30-17-13-24(23-40)21-28(30)35(3,4)32(38)19-14-25-11-10-12-26(34(25)37)15-20-33-36(5,6)29-22-27(41-7)16-18-31(29)39(33)9-2;1-5-34-26-12-8-10-14-28(26)39-30(34)18-16-24-20-25(22-33(21-24,23(4)36)32(37)38-7-3)17-19-31-35(6-2)27-13-9-11-15-29(27)40-31;1-5-36-30(35)31(21(2)34)19-22(14-16-28-32(3)24-10-6-8-12-26(24)37-28)18-23(20-31)15-17-29-33(4)25-11-7-9-13-27(25)38-29;1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;1-28-20-10-3-5-12-22(20)30-24(28)16-14-18-8-7-9-19(26(18)27)15-17-25-29(2)21-11-4-6-13-23(21)31-25;3*1-2;;;;;;;/h12-24H,9-11,25-26H2,1-8H3;11-14,18-25H,7-10,15-17,26-27H2,1-6H3;13-22,40H,8-12,23H2,1-7H3;8-20H,5-7,21-22H2,1-4H3;6-18H,5,19-20H2,1-4H3;5-8,12-19H,3-4,9-11H2,1-2H3;3-6,10-17H,7-9H2,1-2H3;3*1H2;7*1H/q7*+1;;;;;;;;;;/p-7
InChIKeyUPBCDPSRFIFUAY-UHFFFAOYSA-G
XLogP33.00
TPSA302.75 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms281
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004718.17
LogP ≤ 533.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide?
The IUPAC name of 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide (CID 158692452) is 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide.
What is the SMILES notation for 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide?
The canonical SMILES for 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide is C=O.C=O.C=O.CCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\CCCC(/C=C/c3oc4ccccc4[n+]3CC)=C2Cl)Oc2ccccc21.CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(CO)ccc21.CCOC(=O)C1(C(C)=O)CC(/C=C/C2=[N+](CC)c3ccccc3C2(C)C)=C/C(=C/C=C2/N(CC)c3ccccc3C2(C)C)C1.CCOC(=O)C1(C(C)=O)CC(/C=C/c2sc3ccccc3[n+]2C)=C/C(=C/C=C2\Sc3ccccc3N2C)C1.CCOC(=O)C1(C(C)=O)CC(=CC=C2Oc3ccccc3N2CC)C=C(C=Cc2oc3ccccc3[n+]2CC)C1.CN1C(=CC=C2CCCC(C=Cc3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.[I-].[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide?
The InChIKey is UPBCDPSRFIFUAY-UHFFFAOYSA-G. The full InChI is InChI=1S/C39H47N2O3.C38H48ClN2.C36H44ClN2O2.C33H35N2O5.C31H31N2O3S2.C28H28ClN2O2.C26H24ClN2S2.3CH2O.7HI/c1-9-40-32-18-14-12-16-30(32)37(5,6)34(40)22-20-28-24-29(26-39(25-28,27(4)42)36(43)44-11-3)21-23-35-38(7,8)31-17-13-15-19-33(31)41(35)10-2;1-7-9-26-40-32-20-13-11-18-30(32)37(3,4)34(40)24-22-28-16-15-17-29(36(28)39)23-25-35-38(5,6)31-19-12-14-21-33(31)41(35)27-10-8-2;1-8-38-30-17-13-24(23-40)21-28(30)35(3,4)32(38)19-14-25-11-10-12-26(34(25)37)15-20-33-36(5,6)29-22-27(41-7)16-18-31(29)39(33)9-2;1-5-34-26-12-8-10-14-28(26)39-30(34)18-16-24-20-25(22-33(21-24,23(4)36)32(37)38-7-3)17-19-31-35(6-2)27-13-9-11-15-29(27)40-31;1-5-36-30(35)31(21(2)34)19-22(14-16-28-32(3)24-10-6-8-12-26(24)37-28)18-23(20-31)15-17-29-33(4)25-11-7-9-13-27(25)38-29;1-3-30-22-12-5-7-14-24(22)32-26(30)18-16-20-10-9-11-21(28(20)29)17-19-27-31(4-2)23-13-6-8-15-25(23)33-27;1-28-20-10-3-5-12-22(20)30-24(28)16-14-18-8-7-9-19(26(18)27)15-17-25-29(2)21-11-4-6-13-23(21)31-25;3*1-2;;;;;;;/h12-24H,9-11,25-26H2,1-8H3;11-14,18-25H,7-10,15-17,26-27H2,1-6H3;13-22,40H,8-12,23H2,1-7H3;8-20H,5-7,21-22H2,1-4H3;6-18H,5,19-20H2,1-4H3;5-8,12-19H,3-4,9-11H2,1-2H3;3-6,10-17H,7-9H2,1-2H3;3*1H2;7*1H/q7*+1;;;;;;;;;;/p-7.
What are the key properties of 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide?
1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide has a molecular weight of 4718.17 g/mol, XLogP of 33.00, 46 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole;[2-[2-[2-chloro-3-[2-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindol-5-yl]methanol;2-[2-[2-chloro-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1,3-benzothiazole;ethyl 1-acetyl-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;ethyl (5E)-1-acetyl-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohex-3-ene-1-carboxylate;formaldehyde;heptaiodide is sourced from PubChem (CID 158692452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).