(2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate

C239H247BrCl4N11O20S8- — CID 160537236

IUPAC(2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCCC.CCN.CN1/C(=C/C=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C48H53ClN2O6S2.C48H47N2O.C48H47N2S.C42H42BrN2.C27H24ClN2S2.2C7H8O3S.C6H5ClO3S.C4H10.C2H7N.ClHO4/c1-47(2)42(50(30-11-13-32-58(52,53)54)40-27-24-34-16-5-8-21-38(34)44(40)47)23-10-7-18-36-19-15-20-37(46(36)49)26-29-43-48(3,4)45-39-22-9-6-17-35(39)25-28-41(45)51(43)31-12-14-33-59(55,56)57;2*1-47(2)42(49(5)40-30-27-33-17-10-13-24-38(33)44(40)47)26-15-12-19-35-20-16-21-36(46(35)51-37-22-8-7-9-23-37)29-32-43-48(3,4)45-39-25-14-11-18-34(39)28-31-41(45)50(43)6;1-41(2)36(44(5)34-25-22-28-14-7-10-19-32(28)38(34)41)21-12-9-16-30-17-13-18-31(40(30)43)24-27-37-42(3,4)39-33-20-11-8-15-29(33)23-26-35(39)45(37)6;1-29-21-10-4-6-12-23(21)31-25(29)14-8-3-9-19-15-16-20(27(19)28)17-18-26-30(2)22-11-5-7-13-24(22)32-26;2*1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;1-3-4-2;1-2-3;2-1(3,4)5/h5-10,16-18,21-29H,11-15,19-20,30-33H2,1-4H3,(H-,52,53,54,55,56,57);2*7-15,17-19,22-32H,16,20-21H2,1-6H3;7-12,14-16,19-27H,13,17-18H2,1-6H3;3-14,17-18H,15-16H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);3-4H2,1-2H3;2-3H2,1H3;(H,2,3,4,5)/q;4*+1;;;;;;/p-5
InChIKeyHGPKSZCZRSOHGR-UHFFFAOYSA-I
MW4071.91 g/mol
LogP53.69
Rot. Bonds38

About (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate

(2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate (PubChem CID 160537236) has the molecular formula C239H247BrCl4N11O20S8- and a molecular weight of 4071.91 g/mol. Its IUPAC name is (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate.

Molecular Properties

Compound Name(2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate
PubChem CID160537236
Molecular FormulaC239H247BrCl4N11O20S8-
Molecular Weight4071.91 g/mol
Exact Mass4065.44
IUPAC Name(2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCCC.CCN.CN1/C(=C/C=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C48H53ClN2O6S2.C48H47N2O.C48H47N2S.C42H42BrN2.C27H24ClN2S2.2C7H8O3S.C6H5ClO3S.C4H10.C2H7N.ClHO4/c1-47(2)42(50(30-11-13-32-58(52,53)54)40-27-24-34-16-5-8-21-38(34)44(40)47)23-10-7-18-36-19-15-20-37(46(36)49)26-29-43-48(3,4)45-39-22-9-6-17-35(39)25-28-41(45)51(43)31-12-14-33-59(55,56)57;2*1-47(2)42(49(5)40-30-27-33-17-10-13-24-38(33)44(40)47)26-15-12-19-35-20-16-21-36(46(35)51-37-22-8-7-9-23-37)29-32-43-48(3,4)45-39-25-14-11-18-34(39)28-31-41(45)50(43)6;1-41(2)36(44(5)34-25-22-28-14-7-10-19-32(28)38(34)41)21-12-9-16-30-17-13-18-31(40(30)43)24-27-37-42(3,4)39-33-20-11-8-15-29(33)23-26-35(39)45(37)6;1-29-21-10-4-6-12-23(21)31-25(29)14-8-3-9-19-15-16-20(27(19)28)17-18-26-30(2)22-11-5-7-13-24(22)32-26;2*1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;1-3-4-2;1-2-3;2-1(3,4)5/h5-10,16-18,21-29H,11-15,19-20,30-33H2,1-4H3,(H-,52,53,54,55,56,57);2*7-15,17-19,22-32H,16,20-21H2,1-6H3;7-12,14-16,19-27H,13,17-18H2,1-6H3;3-14,17-18H,15-16H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);3-4H2,1-2H3;2-3H2,1H3;(H,2,3,4,5)/q;4*+1;;;;;;/p-5
InChIKeyHGPKSZCZRSOHGR-UHFFFAOYSA-I
XLogP53.69
TPSA445.61 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004071.91
LogP ≤ 553.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
The IUPAC name of (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate (CID 160537236) is (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate.
What is the SMILES notation for (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
The canonical SMILES for (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCCC.CCN.CN1/C(=C/C=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3C)=C2Cl)Sc2ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
The InChIKey is HGPKSZCZRSOHGR-UHFFFAOYSA-I. The full InChI is InChI=1S/C48H53ClN2O6S2.C48H47N2O.C48H47N2S.C42H42BrN2.C27H24ClN2S2.2C7H8O3S.C6H5ClO3S.C4H10.C2H7N.ClHO4/c1-47(2)42(50(30-11-13-32-58(52,53)54)40-27-24-34-16-5-8-21-38(34)44(40)47)23-10-7-18-36-19-15-20-37(46(36)49)26-29-43-48(3,4)45-39-22-9-6-17-35(39)25-28-41(45)51(43)31-12-14-33-59(55,56)57;2*1-47(2)42(49(5)40-30-27-33-17-10-13-24-38(33)44(40)47)26-15-12-19-35-20-16-21-36(46(35)51-37-22-8-7-9-23-37)29-32-43-48(3,4)45-39-25-14-11-18-34(39)28-31-41(45)50(43)6;1-41(2)36(44(5)34-25-22-28-14-7-10-19-32(28)38(34)41)21-12-9-16-30-17-13-18-31(40(30)43)24-27-37-42(3,4)39-33-20-11-8-15-29(33)23-26-35(39)45(37)6;1-29-21-10-4-6-12-23(21)31-25(29)14-8-3-9-19-15-16-20(27(19)28)17-18-26-30(2)22-11-5-7-13-24(22)32-26;2*1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;1-3-4-2;1-2-3;2-1(3,4)5/h5-10,16-18,21-29H,11-15,19-20,30-33H2,1-4H3,(H-,52,53,54,55,56,57);2*7-15,17-19,22-32H,16,20-21H2,1-6H3;7-12,14-16,19-27H,13,17-18H2,1-6H3;3-14,17-18H,15-16H2,1-2H3;2*2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);3-4H2,1-2H3;2-3H2,1H3;(H,2,3,4,5)/q;4*+1;;;;;;/p-5.
What are the key properties of (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate?
(2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate has a molecular weight of 4071.91 g/mol, XLogP of 53.69, 38 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E,4E)-4-[2-bromo-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole;butane;4-chlorobenzenesulfonate;4-[(2E)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(E,4E)-4-[2-chloro-3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]but-2-enylidene]-3-methyl-1,3-benzothiazole;ethanamine;bis(4-methylbenzenesulfonate);(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenoxy-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(E,4E)-4-[2-phenylsulfanyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]benzo[e]indole;perchlorate is sourced from PubChem (CID 160537236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).