11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide

C198H232I3N15O20S5Si — CID 157414059

IUPAC11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide
SMILESCC1(C)C(/C=C/C=C2/N(CCCCCCCCCCC(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CC1(C)C(/C=C/c2cccs2)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CCn1c2ccccc2c2cc(-c3sc(C=C(C#N)C#N)cc3C(=O)NCCCCCC(=O)O)ccc21.[C-]#[N+]/C(=C\c1ccc(C2Cc3cc4c5c(c3OC2=O)C(C)(C)CCN5CCC4(C)C)s1)C(=O)CCC(=O)Nc1ccc([Si](OCC)(OCC)OCC)cc1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4COC=O)s2)s1.[I-].[I-].[I-]
InChIInChI=1S/C45H64N2O4.C42H51N3O7SSi.C29H26N4O3S.C29H38N2O2.C27H35NO2S.C26H15N3O2S2.3HI/c1-44(2)36-26-19-21-28-38(36)46(34-23-15-11-7-5-9-13-17-32-42(48)49)40(44)30-25-31-41-45(3,4)37-27-20-22-29-39(37)47(41)35-24-16-12-8-6-10-14-18-33-43(50)51;1-9-49-54(50-10-2,51-11-3)30-15-12-28(13-16-30)44-36(47)19-17-34(46)33(43-8)26-29-14-18-35(53-29)31-24-27-25-32-38-37(39(27)52-40(31)48)42(6,7)21-23-45(38)22-20-41(32,4)5;1-2-33-25-9-6-5-8-22(25)23-15-20(11-12-26(23)33)28-24(16-21(37-28)14-19(17-30)18-31)29(36)32-13-7-3-4-10-27(34)35;1-29(2)25-18-13-14-19-26(25)31(27(29)21-22-30-24-16-10-9-11-17-24)23-15-8-6-4-3-5-7-12-20-28(32)33;1-27(2)23-15-10-11-16-24(23)28(25(27)19-18-22-14-13-21-31-22)20-12-8-6-4-3-5-7-9-17-26(29)30;1-28-18(14-27)13-19-7-9-25(32-19)26-11-10-24(33-26)17-6-8-23-21(12-17)20-4-2-3-5-22(20)29(23)15-31-16-30;;;/h19-22,25-31H,5-18,23-24,32-35H2,1-4H3,(H-,48,49,50,51);12-16,18,25-26,31H,9-11,17,19-24H2,1-7H3,(H,44,47);5-6,8-9,11-12,14-16H,2-4,7,10,13H2,1H3,(H,32,36)(H,34,35);9-11,13-14,16-19,21-22H,3-8,12,15,20,23H2,1-2H3,(H,32,33);10-11,13-16,18-19,21H,3-9,12,17,20H2,1-2H3;2-13,16H,15H2;3*1H/b;33-26-;;;19-18+;18-13-;;;
InChIKeyIRSWZZXKDWEXCI-BFTGTIFISA-N
MW3711.25 g/mol
LogP38.40
Rot. Bonds81

About 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide

11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide (PubChem CID 157414059) has the molecular formula C198H232I3N15O20S5Si and a molecular weight of 3711.25 g/mol. Its IUPAC name is 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide.

Molecular Properties

Compound Name11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide
PubChem CID157414059
Molecular FormulaC198H232I3N15O20S5Si
Molecular Weight3711.25 g/mol
Exact Mass3708.31
IUPAC Name11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide
SMILESCC1(C)C(/C=C/C=C2/N(CCCCCCCCCCC(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CC1(C)C(/C=C/c2cccs2)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CCn1c2ccccc2c2cc(-c3sc(C=C(C#N)C#N)cc3C(=O)NCCCCCC(=O)O)ccc21.[C-]#[N+]/C(=C\c1ccc(C2Cc3cc4c5c(c3OC2=O)C(C)(C)CCN5CCC4(C)C)s1)C(=O)CCC(=O)Nc1ccc([Si](OCC)(OCC)OCC)cc1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4COC=O)s2)s1.[I-].[I-].[I-]
InChIInChI=1S/C45H64N2O4.C42H51N3O7SSi.C29H26N4O3S.C29H38N2O2.C27H35NO2S.C26H15N3O2S2.3HI/c1-44(2)36-26-19-21-28-38(36)46(34-23-15-11-7-5-9-13-17-32-42(48)49)40(44)30-25-31-41-45(3,4)37-27-20-22-29-39(37)47(41)35-24-16-12-8-6-10-14-18-33-43(50)51;1-9-49-54(50-10-2,51-11-3)30-15-12-28(13-16-30)44-36(47)19-17-34(46)33(43-8)26-29-14-18-35(53-29)31-24-27-25-32-38-37(39(27)52-40(31)48)42(6,7)21-23-45(38)22-20-41(32,4)5;1-2-33-25-9-6-5-8-22(25)23-15-20(11-12-26(23)33)28-24(16-21(37-28)14-19(17-30)18-31)29(36)32-13-7-3-4-10-27(34)35;1-29(2)25-18-13-14-19-26(25)31(27(29)21-22-30-24-16-10-9-11-17-24)23-15-8-6-4-3-5-7-12-20-28(32)33;1-27(2)23-15-10-11-16-24(23)28(25(27)19-18-22-14-13-21-31-22)20-12-8-6-4-3-5-7-9-17-26(29)30;1-28-18(14-27)13-19-7-9-25(32-19)26-11-10-24(33-26)17-6-8-23-21(12-17)20-4-2-3-5-22(20)29(23)15-31-16-30;;;/h19-22,25-31H,5-18,23-24,32-35H2,1-4H3,(H-,48,49,50,51);12-16,18,25-26,31H,9-11,17,19-24H2,1-7H3,(H,44,47);5-6,8-9,11-12,14-16H,2-4,7,10,13H2,1H3,(H,32,36)(H,34,35);9-11,13-14,16-19,21-22H,3-8,12,15,20,23H2,1-2H3,(H,32,33);10-11,13-16,18-19,21H,3-9,12,17,20H2,1-2H3;2-13,16H,15H2;3*1H/b;33-26-;;;19-18+;18-13-;;;
InChIKeyIRSWZZXKDWEXCI-BFTGTIFISA-N
XLogP38.40
TPSA459.55 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds81
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003711.25
LogP ≤ 538.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[(E)-2-cyano-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]amino]hexanoic acid;(E)-14-(10-carboxydecylcarbamoyl)-15-(9-ethylcarbazol-3-yl)-13-oxopentadec-14-enoic acid;2-[3-[carboxymethyl-[(E)-5-cyano-4-oxo-6-[5-[2-oxo-7-(N-phenylanilino)chromen-3-yl]thiophen-2-yl]hex-5-enoyl]amino]propyl]butanedioic acid;(E)-10-[9-(5-carboxypentyl)carbazol-3-yl]-9-cyano-8-oxodec-9-enoic acid;5-[(E)-5-cyano-6-(9-ethylcarbazol-3-yl)-4-oxohex-5-enoyl]oxybenzene-1,3-dicarboxylic acid;(2E,4E)-2-cyano-5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)-N-[6-oxo-7-(4-trimethoxysilylphenyl)heptyl]penta-2,4-dienamide;6-[[(Z)-3-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoic acid
CID 157489579
CID 158027929
CID 158027929
2-[carboxymethyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;2-[carboxymethyl-[6-[[(Z)-3-[5-[7-(diethylamino)-2-oxochromen-3-yl]thiophen-2-yl]-2-isocyanoprop-2-enoyl]amino]hexanoyl]amino]acetic acid;4-[5-carboxypentyl-[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]prop-2-enoyl]amino]benzoic acid;(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-N-(4-trimethoxysilylphenyl)prop-2-enamide;3-[(2E)-3,3-dibenzyl-2-[(2Z,4E)-3-cyano-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid;iodide
CID 159137215
zinc;(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(3-triethoxysilylpropyl)prop-2-enamide;(E)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(3-triethoxysilylpropyl)prop-2-enamide;N-(4-trimethoxysilylphenyl)-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide;N-(4-trimethoxysilylphenyl)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzamide
CID 159335349
(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxo-N-(4-triethoxysilylphenyl)hex-5-enamide;(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxo-N-(4-trimethoxysilylphenyl)hex-5-enamide;11-[[(E)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoyl]amino]undecanoic acid;2-[(5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-[4-oxo-3-[2-oxo-2-(4-trimethoxysilylanilino)ethyl]-2-sulfanylidene-1,3-thiazolidin-5-yl]-1,3-thiazolidin-3-yl]-N-(4-trimethoxysilylphenyl)acetamide
CID 159727469
(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoic acid;2-[[(E)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;2-[(2E,5E)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 160772062
CID 161549613
CID 161549613

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide?
The IUPAC name of 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide (CID 157414059) is 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide.
What is the SMILES notation for 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide?
The canonical SMILES for 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide is CC1(C)C(/C=C/C=C2/N(CCCCCCCCCCC(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CC1(C)C(/C=C/Nc2ccccc2)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CC1(C)C(/C=C/c2cccs2)=[N+](CCCCCCCCCCC(=O)O)c2ccccc21.CCn1c2ccccc2c2cc(-c3sc(C=C(C#N)C#N)cc3C(=O)NCCCCCC(=O)O)ccc21.[C-]#[N+]/C(=C\c1ccc(C2Cc3cc4c5c(c3OC2=O)C(C)(C)CCN5CCC4(C)C)s1)C(=O)CCC(=O)Nc1ccc([Si](OCC)(OCC)OCC)cc1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4COC=O)s2)s1.[I-].[I-].[I-].
What is the InChIKey of 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide?
The InChIKey is IRSWZZXKDWEXCI-BFTGTIFISA-N. The full InChI is InChI=1S/C45H64N2O4.C42H51N3O7SSi.C29H26N4O3S.C29H38N2O2.C27H35NO2S.C26H15N3O2S2.3HI/c1-44(2)36-26-19-21-28-38(36)46(34-23-15-11-7-5-9-13-17-32-42(48)49)40(44)30-25-31-41-45(3,4)37-27-20-22-29-39(37)47(41)35-24-16-12-8-6-10-14-18-33-43(50)51;1-9-49-54(50-10-2,51-11-3)30-15-12-28(13-16-30)44-36(47)19-17-34(46)33(43-8)26-29-14-18-35(53-29)31-24-27-25-32-38-37(39(27)52-40(31)48)42(6,7)21-23-45(38)22-20-41(32,4)5;1-2-33-25-9-6-5-8-22(25)23-15-20(11-12-26(23)33)28-24(16-21(37-28)14-19(17-30)18-31)29(36)32-13-7-3-4-10-27(34)35;1-29(2)25-18-13-14-19-26(25)31(27(29)21-22-30-24-16-10-9-11-17-24)23-15-8-6-4-3-5-7-12-20-28(32)33;1-27(2)23-15-10-11-16-24(23)28(25(27)19-18-22-14-13-21-31-22)20-12-8-6-4-3-5-7-9-17-26(29)30;1-28-18(14-27)13-19-7-9-25(32-19)26-11-10-24(33-26)17-6-8-23-21(12-17)20-4-2-3-5-22(20)29(23)15-31-16-30;;;/h19-22,25-31H,5-18,23-24,32-35H2,1-4H3,(H-,48,49,50,51);12-16,18,25-26,31H,9-11,17,19-24H2,1-7H3,(H,44,47);5-6,8-9,11-12,14-16H,2-4,7,10,13H2,1H3,(H,32,36)(H,34,35);9-11,13-14,16-19,21-22H,3-8,12,15,20,23H2,1-2H3,(H,32,33);10-11,13-16,18-19,21H,3-9,12,17,20H2,1-2H3;2-13,16H,15H2;3*1H/b;33-26-;;;19-18+;18-13-;;;.
What are the key properties of 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide?
11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide has a molecular weight of 3711.25 g/mol, XLogP of 38.40, 81 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(E)-2-anilinoethenyl]-3,3-dimethylindol-1-ium-1-yl]undecanoic acid;11-[(2E)-2-[(E)-3-[1-(10-carboxydecyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]undecanoic acid;[3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]carbazol-9-yl]methyl formate;6-[[5-(2,2-dicyanoethenyl)-2-(9-ethylcarbazol-3-yl)thiophene-3-carbonyl]amino]hexanoic acid;11-[3,3-dimethyl-2-[(E)-2-thiophen-2-ylethenyl]indol-1-ium-1-yl]undecanoic acid;(Z)-5-isocyano-4-oxo-6-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17)-trien-5-yl)thiophen-2-yl]-N-(4-triethoxysilylphenyl)hex-5-enamide;triiodide is sourced from PubChem (CID 157414059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).