2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride

C304H353Cl6N31O40S10 — CID 159874929

IUPAC2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C[n+]1ccc(C=CC=C2C=CN(CCC(=O)O)c3ccccc32)c2ccccc21)O[O-].C=CCn1c(=C(C#N)C#N)s/c(=C(/C=C2SCCN2CC)c2ccccc2C(=O)O)c1=O.CCC(C=Cc1oc2ccc3ccccc3c2[n+]1CC)=CC=C1Oc2cc3ccccc3cc2N1CC(=O)[O-].CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC(=O)O)N(CC(=O)O)c2cc(Cl)c(Cl)cc21.CCN1C(=CC=c2sc(=Cc3oc4ccccc4[n+]3CC(=O)[O-])n(CC)c2=O)Oc2ccccc21.CCN1C=CC(=CC=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21.CC[n+]1c(C)csc1C=CC=c1sc(=CC=C2OC=C(c3ccccc3)N2C)c(=O)n1CC(=O)[O-].CC[n+]1c(C=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCC(=O)[O-])sc2ccc(Cl)cc21.CC[n+]1c(C=CC=C2Sc3cc(OC)ccc3N2CC(=O)[O-])ccc2ccccc21.CN(C)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CC(=O)[O-])c3ccc(N(C)C)cc3C1(C)C)N2CC(=O)O.CN1C=CC(=CC=c2s/c(=C(\C#N)C(=O)O)n(C)c2=O)c2ccccc21.[Cl-]
InChIInChI=1S/C33H28N2O4.C31H38N4O4.C28H23ClN2O3S.C27H24N2O4.C26H23N3O5S.C26H25N3O4S2.C25H22Cl4N4O4.C24H22N2O3S.C23H20N4O3S2.C19H15N3O3S.C18H16N2O3S2.24CH4.ClH/c1-3-22(13-17-30-34(4-2)33-26-12-8-7-9-23(26)15-16-28(33)38-30)14-18-31-35(21-32(36)37)27-19-24-10-5-6-11-25(24)20-29(27)39-31;1-30(2)22-16-20(32(5)6)12-14-24(22)34(18-28(36)37)26(30)10-9-11-27-31(3,4)23-17-21(33(7)8)13-15-25(23)35(27)19-29(38)39;1-2-30-23-18-21(29)12-14-25(23)35-27(30)10-6-9-26-31(16-15-28(32)33)22-17-20(11-13-24(22)34-26)19-7-4-3-5-8-19;1-20(33-32)19-29-17-14-22(24-10-3-5-12-26(24)29)8-6-7-21-13-16-28(18-15-27(30)31)25-11-4-2-9-23(21)25;1-3-27-17-9-5-7-11-19(17)33-22(27)14-13-21-26(32)28(4-2)24(35-21)15-23-29(16-25(30)31)18-10-6-8-12-20(18)34-23;1-4-28-18(2)17-34-23(28)11-8-12-24-29(15-25(30)31)26(32)21(35-24)13-14-22-27(3)20(16-33-22)19-9-6-5-7-10-19;1-3-30-18-8-14(26)16(28)10-20(18)32(12-24(34)35)22(30)6-5-7-23-31(4-2)19-9-15(27)17(29)11-21(19)33(23)13-25(36)37;1-3-25-18(12-11-17-7-4-5-9-20(17)25)8-6-10-23-26(16-24(27)28)21-14-13-19(29-2)15-22(21)30-23;1-3-9-27-21(28)20(32-22(27)15(13-24)14-25)18(12-19-26(4-2)10-11-31-19)16-7-5-6-8-17(16)23(29)30;1-21-10-9-12(13-5-3-4-6-15(13)21)7-8-16-17(23)22(2)18(26-16)14(11-20)19(24)25;1-2-19-10-9-12(13-5-3-4-6-14(13)19)7-8-15-17(23)20(11-16(21)22)18(24)25-15;;;;;;;;;;;;;;;;;;;;;;;;;/h5-20H,3-4,21H2,1-2H3;9-17H,18-19H2,1-8H3,(H-,36,37,38,39);3-14,17-18H,2,15-16H2,1H3;2-14,16-17H,1,15,18-19H2,(H-,30,31,32);5-15H,3-4,16H2,1-2H3;5-14,16-17H,4,15H2,1-3H3;5-11H,3-4,12-13H2,1-2H3,(H-,34,35,36,37);4-15H,3,16H2,1-2H3;3,5-8,12H,1,4,9-11H2,2H3,(H,29,30);3-10H,1-2H3,(H,24,25);3-10H,2,11H2,1H3,(H,21,22);24*1H4;1H/b;;;;;;;;19-12?,20-18-;12-7?,16-8?,18-14+;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyZZWLWMSRBJDFKJ-BTWWPJIVSA-N
MW5614.73 g/mol
LogP48.87
Rot. Bonds69

About 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride

2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride (PubChem CID 159874929) has the molecular formula C304H353Cl6N31O40S10 and a molecular weight of 5614.73 g/mol. Its IUPAC name is 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride.

Molecular Properties

Compound Name2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride
PubChem CID159874929
Molecular FormulaC304H353Cl6N31O40S10
Molecular Weight5614.73 g/mol
Exact Mass5607.19
IUPAC Name2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C[n+]1ccc(C=CC=C2C=CN(CCC(=O)O)c3ccccc32)c2ccccc21)O[O-].C=CCn1c(=C(C#N)C#N)s/c(=C(/C=C2SCCN2CC)c2ccccc2C(=O)O)c1=O.CCC(C=Cc1oc2ccc3ccccc3c2[n+]1CC)=CC=C1Oc2cc3ccccc3cc2N1CC(=O)[O-].CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC(=O)O)N(CC(=O)O)c2cc(Cl)c(Cl)cc21.CCN1C(=CC=c2sc(=Cc3oc4ccccc4[n+]3CC(=O)[O-])n(CC)c2=O)Oc2ccccc21.CCN1C=CC(=CC=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21.CC[n+]1c(C)csc1C=CC=c1sc(=CC=C2OC=C(c3ccccc3)N2C)c(=O)n1CC(=O)[O-].CC[n+]1c(C=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCC(=O)[O-])sc2ccc(Cl)cc21.CC[n+]1c(C=CC=C2Sc3cc(OC)ccc3N2CC(=O)[O-])ccc2ccccc21.CN(C)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CC(=O)[O-])c3ccc(N(C)C)cc3C1(C)C)N2CC(=O)O.CN1C=CC(=CC=c2s/c(=C(\C#N)C(=O)O)n(C)c2=O)c2ccccc21.[Cl-]
InChIInChI=1S/C33H28N2O4.C31H38N4O4.C28H23ClN2O3S.C27H24N2O4.C26H23N3O5S.C26H25N3O4S2.C25H22Cl4N4O4.C24H22N2O3S.C23H20N4O3S2.C19H15N3O3S.C18H16N2O3S2.24CH4.ClH/c1-3-22(13-17-30-34(4-2)33-26-12-8-7-9-23(26)15-16-28(33)38-30)14-18-31-35(21-32(36)37)27-19-24-10-5-6-11-25(24)20-29(27)39-31;1-30(2)22-16-20(32(5)6)12-14-24(22)34(18-28(36)37)26(30)10-9-11-27-31(3,4)23-17-21(33(7)8)13-15-25(23)35(27)19-29(38)39;1-2-30-23-18-21(29)12-14-25(23)35-27(30)10-6-9-26-31(16-15-28(32)33)22-17-20(11-13-24(22)34-26)19-7-4-3-5-8-19;1-20(33-32)19-29-17-14-22(24-10-3-5-12-26(24)29)8-6-7-21-13-16-28(18-15-27(30)31)25-11-4-2-9-23(21)25;1-3-27-17-9-5-7-11-19(17)33-22(27)14-13-21-26(32)28(4-2)24(35-21)15-23-29(16-25(30)31)18-10-6-8-12-20(18)34-23;1-4-28-18(2)17-34-23(28)11-8-12-24-29(15-25(30)31)26(32)21(35-24)13-14-22-27(3)20(16-33-22)19-9-6-5-7-10-19;1-3-30-18-8-14(26)16(28)10-20(18)32(12-24(34)35)22(30)6-5-7-23-31(4-2)19-9-15(27)17(29)11-21(19)33(23)13-25(36)37;1-3-25-18(12-11-17-7-4-5-9-20(17)25)8-6-10-23-26(16-24(27)28)21-14-13-19(29-2)15-22(21)30-23;1-3-9-27-21(28)20(32-22(27)15(13-24)14-25)18(12-19-26(4-2)10-11-31-19)16-7-5-6-8-17(16)23(29)30;1-21-10-9-12(13-5-3-4-6-15(13)21)7-8-16-17(23)22(2)18(26-16)14(11-20)19(24)25;1-2-19-10-9-12(13-5-3-4-6-14(13)19)7-8-15-17(23)20(11-16(21)22)18(24)25-15;;;;;;;;;;;;;;;;;;;;;;;;;/h5-20H,3-4,21H2,1-2H3;9-17H,18-19H2,1-8H3,(H-,36,37,38,39);3-14,17-18H,2,15-16H2,1H3;2-14,16-17H,1,15,18-19H2,(H-,30,31,32);5-15H,3-4,16H2,1-2H3;5-14,16-17H,4,15H2,1-3H3;5-11H,3-4,12-13H2,1-2H3,(H-,34,35,36,37);4-15H,3,16H2,1-2H3;3,5-8,12H,1,4,9-11H2,2H3,(H,29,30);3-10H,1-2H3,(H,24,25);3-10H,2,11H2,1H3,(H,21,22);24*1H4;1H/b;;;;;;;;19-12?,20-18-;12-7?,16-8?,18-14+;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyZZWLWMSRBJDFKJ-BTWWPJIVSA-N
XLogP48.87
TPSA866.74 Ų
H-Bond Donors7
H-Bond Acceptors65
Rotatable Bonds69
Heavy Atoms391
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005614.73
LogP ≤ 548.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1065

Analyze 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride with MolForge

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Related Compounds

CID 162137165
CID 162137165
CID 157096745
CID 157096745
CID 157738547
CID 157738547
CID 158200510
CID 158200510
2-(1-benzofuran-2-carbonyl)quinoline-4-carbonitrile;(E)-1-(1,3-benzothiazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;(E)-1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one;bis(1-ethylbenzimidazol-2-yl)methanone;(5-chloro-1,3-benzothiazol-2-yl)-(4-methylphenyl)methanone;[4-(diethylamino)phenyl]-isoquinolin-1-ylmethanone;(E)-1-(3,3-dimethylindol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 159037465
2-[2-[[2-acetyloxy-4-(dimethylamino)phenyl]iminomethyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]acetate;2-[3-benzoyloxy-4-[(Z)-2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)-2-phenylsulfanylethenyl]-N-ethylanilino]ethanesulfonate;[5-(diethylamino)-2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-enyl]phenyl] acetate;[5-(diethylamino)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenyl] benzoate;2-[2-[(E)-2-[4-(dimethylamino)-2-(4-methylphenoxy)sulfinyloxyphenyl]ethenyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate;4-methylbenzenesulfonate;[2-[1-(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-1-en-2-yl]-5-morpholin-4-ylphenyl] acetate;iodide
CID 160094520
CID 160140911
CID 160140911
CID 161499706
CID 161499706

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride?
The IUPAC name of 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride (CID 159874929) is 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride.
What is the SMILES notation for 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride?
The canonical SMILES for 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C[n+]1ccc(C=CC=C2C=CN(CCC(=O)O)c3ccccc32)c2ccccc21)O[O-].C=CCn1c(=C(C#N)C#N)s/c(=C(/C=C2SCCN2CC)c2ccccc2C(=O)O)c1=O.CCC(C=Cc1oc2ccc3ccccc3c2[n+]1CC)=CC=C1Oc2cc3ccccc3cc2N1CC(=O)[O-].CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC(=O)O)N(CC(=O)O)c2cc(Cl)c(Cl)cc21.CCN1C(=CC=c2sc(=Cc3oc4ccccc4[n+]3CC(=O)[O-])n(CC)c2=O)Oc2ccccc21.CCN1C=CC(=CC=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc21.CC[n+]1c(C)csc1C=CC=c1sc(=CC=C2OC=C(c3ccccc3)N2C)c(=O)n1CC(=O)[O-].CC[n+]1c(C=CC=C2Oc3ccc(-c4ccccc4)cc3N2CCC(=O)[O-])sc2ccc(Cl)cc21.CC[n+]1c(C=CC=C2Sc3cc(OC)ccc3N2CC(=O)[O-])ccc2ccccc21.CN(C)c1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CC(=O)[O-])c3ccc(N(C)C)cc3C1(C)C)N2CC(=O)O.CN1C=CC(=CC=c2s/c(=C(\C#N)C(=O)O)n(C)c2=O)c2ccccc21.[Cl-].
What is the InChIKey of 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride?
The InChIKey is ZZWLWMSRBJDFKJ-BTWWPJIVSA-N. The full InChI is InChI=1S/C33H28N2O4.C31H38N4O4.C28H23ClN2O3S.C27H24N2O4.C26H23N3O5S.C26H25N3O4S2.C25H22Cl4N4O4.C24H22N2O3S.C23H20N4O3S2.C19H15N3O3S.C18H16N2O3S2.24CH4.ClH/c1-3-22(13-17-30-34(4-2)33-26-12-8-7-9-23(26)15-16-28(33)38-30)14-18-31-35(21-32(36)37)27-19-24-10-5-6-11-25(24)20-29(27)39-31;1-30(2)22-16-20(32(5)6)12-14-24(22)34(18-28(36)37)26(30)10-9-11-27-31(3,4)23-17-21(33(7)8)13-15-25(23)35(27)19-29(38)39;1-2-30-23-18-21(29)12-14-25(23)35-27(30)10-6-9-26-31(16-15-28(32)33)22-17-20(11-13-24(22)34-26)19-7-4-3-5-8-19;1-20(33-32)19-29-17-14-22(24-10-3-5-12-26(24)29)8-6-7-21-13-16-28(18-15-27(30)31)25-11-4-2-9-23(21)25;1-3-27-17-9-5-7-11-19(17)33-22(27)14-13-21-26(32)28(4-2)24(35-21)15-23-29(16-25(30)31)18-10-6-8-12-20(18)34-23;1-4-28-18(2)17-34-23(28)11-8-12-24-29(15-25(30)31)26(32)21(35-24)13-14-22-27(3)20(16-33-22)19-9-6-5-7-10-19;1-3-30-18-8-14(26)16(28)10-20(18)32(12-24(34)35)22(30)6-5-7-23-31(4-2)19-9-15(27)17(29)11-21(19)33(23)13-25(36)37;1-3-25-18(12-11-17-7-4-5-9-20(17)25)8-6-10-23-26(16-24(27)28)21-14-13-19(29-2)15-22(21)30-23;1-3-9-27-21(28)20(32-22(27)15(13-24)14-25)18(12-19-26(4-2)10-11-31-19)16-7-5-6-8-17(16)23(29)30;1-21-10-9-12(13-5-3-4-6-15(13)21)7-8-16-17(23)22(2)18(26-16)14(11-20)19(24)25;1-2-19-10-9-12(13-5-3-4-6-14(13)19)7-8-15-17(23)20(11-16(21)22)18(24)25-15;;;;;;;;;;;;;;;;;;;;;;;;;/h5-20H,3-4,21H2,1-2H3;9-17H,18-19H2,1-8H3,(H-,36,37,38,39);3-14,17-18H,2,15-16H2,1H3;2-14,16-17H,1,15,18-19H2,(H-,30,31,32);5-15H,3-4,16H2,1-2H3;5-14,16-17H,4,15H2,1-3H3;5-11H,3-4,12-13H2,1-2H3,(H-,34,35,36,37);4-15H,3,16H2,1-2H3;3,5-8,12H,1,4,9-11H2,2H3,(H,29,30);3-10H,1-2H3,(H,24,25);3-10H,2,11H2,1H3,(H,21,22);24*1H4;1H/b;;;;;;;;19-12?,20-18-;12-7?,16-8?,18-14+;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride?
2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride has a molecular weight of 5614.73 g/mol, XLogP of 48.87, 69 rotatable bonds, 7 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[1-(carboxymethyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]acetic acid;2-[2-[3-[1-(carboxymethyl)-5-(dimethylamino)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-(dimethylamino)-3,3-dimethylindol-1-ium-1-yl]acetate;3-[2-[3-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propanoate;(2E)-2-cyano-2-[3-methyl-5-[2-(1-methylquinolin-4-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid;2-[(1Z)-1-[2-(dicyanomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethyl]benzoic acid;2-[2-[3-ethyl-5-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[f][1,3]benzoxazol-3-yl]acetate;2-[2-[[3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate;2-[2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-5-[2-(3-methyl-4-phenyl-1,3-oxazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate;2-[2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetate;2-[5-[2-(1-ethylquinolin-4-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;methane;3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid;chloride is sourced from PubChem (CID 159874929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).