bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide

C157H171Br2Cl2I3N12O8S4-2 — CID 157451024

IUPACbromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC[N-]Br)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N-]Br)c2ccccc21.CCCC/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(NCCCC)cc3oc-2c1.CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.CCNc1cc2oc3c/c(=[NH+]\CC)c(-c4ccccc4)cc-3c(-c3ccccc3S(=O)(=O)O)c2cc1-c1ccccc1.[Cl-].[I-].[I-].[I-]
InChIInChI=1S/C37H44Br2ClN4.C37H45N2.C35H30N2O4S.C27H30N2O4S.C21H21N2S2.ClH.3HI/c1-36(2)29-15-5-7-17-31(29)43(25-10-9-23-41-38)33(36)21-19-27-13-11-14-28(35(27)40)20-22-34-37(3,4)30-16-6-8-18-32(30)44(34)26-12-24-42-39;1-3-38-32-22-14-12-20-30(32)36(26-16-8-17-27-36)34(38)24-10-6-5-7-11-25-35-37(28-18-9-19-29-37)31-21-13-15-23-33(31)39(35)4-2;1-3-36-30-21-32-28(19-26(30)23-13-7-5-8-14-23)35(25-17-11-12-18-34(25)42(38,39)40)29-20-27(24-15-9-6-10-16-24)31(37-4-2)22-33(29)41-32;1-3-5-15-28-19-11-13-21-24(17-19)33-25-18-20(29-16-6-4-2)12-14-22(25)27(21)23-9-7-8-10-26(23)34(30,31)32;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;/h5-8,15-22H,9-14,23-26H2,1-4H3;5-7,10-15,20-25H,3-4,8-9,16-19,26-29H2,1-2H3;5-22,36H,3-4H2,1-2H3,(H,38,39,40);7-14,17-18,28H,3-6,15-16H2,1-2H3,(H,30,31,32);5-15H,3-4H2,1-2H3;4*1H/q-1;+1;;;+1;;;;/p-3/b;;37-31+;29-20+;;;;;
InChIKeyGEUYEJVSXDWCCM-ZWQRKEFYSA-K
MW3093.86 g/mol
LogP27.04
Rot. Bonds38

About bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide

bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide (PubChem CID 157451024) has the molecular formula C157H171Br2Cl2I3N12O8S4-2 and a molecular weight of 3093.86 g/mol. Its IUPAC name is bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide.

Molecular Properties

Compound Namebromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide
PubChem CID157451024
Molecular FormulaC157H171Br2Cl2I3N12O8S4-2
Molecular Weight3093.86 g/mol
Exact Mass3088.71
IUPAC Namebromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC[N-]Br)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N-]Br)c2ccccc21.CCCC/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(NCCCC)cc3oc-2c1.CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.CCNc1cc2oc3c/c(=[NH+]\CC)c(-c4ccccc4)cc-3c(-c3ccccc3S(=O)(=O)O)c2cc1-c1ccccc1.[Cl-].[I-].[I-].[I-]
InChIInChI=1S/C37H44Br2ClN4.C37H45N2.C35H30N2O4S.C27H30N2O4S.C21H21N2S2.ClH.3HI/c1-36(2)29-15-5-7-17-31(29)43(25-10-9-23-41-38)33(36)21-19-27-13-11-14-28(35(27)40)20-22-34-37(3,4)30-16-6-8-18-32(30)44(34)26-12-24-42-39;1-3-38-32-22-14-12-20-30(32)36(26-16-8-17-27-36)34(38)24-10-6-5-7-11-25-35-37(28-18-9-19-29-37)31-21-13-15-23-33(31)39(35)4-2;1-3-36-30-21-32-28(19-26(30)23-13-7-5-8-14-23)35(25-17-11-12-18-34(25)42(38,39)40)29-20-27(24-15-9-6-10-16-24)31(37-4-2)22-33(29)41-32;1-3-5-15-28-19-11-13-21-24(17-19)33-25-18-20(29-16-6-4-2)12-14-22(25)27(21)23-9-7-8-10-26(23)34(30,31)32;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;/h5-8,15-22H,9-14,23-26H2,1-4H3;5-7,10-15,20-25H,3-4,8-9,16-19,26-29H2,1-2H3;5-22,36H,3-4H2,1-2H3,(H,38,39,40);7-14,17-18,28H,3-6,15-16H2,1-2H3,(H,30,31,32);5-15H,3-4H2,1-2H3;4*1H/q-1;+1;;;+1;;;;/p-3/b;;37-31+;29-20+;;;;;
InChIKeyGEUYEJVSXDWCCM-ZWQRKEFYSA-K
XLogP27.04
TPSA233.23 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003093.86
LogP ≤ 527.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;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

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-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-3-methylbenzo[g][1,3]benzothiazole;(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;tris(4-methylbenzenesulfonate);triethylazanium;(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 158312506
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;[2,7-diphenyl-6-propyl-9-(2-sulfophenyl)xanthen-3-ylidene]-ethylazanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];(2Z)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole;(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole;chloride;tetraiodide;perchlorate
CID 158740176
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-(3-butylimino-6-pentylxanthen-9-yl)benzenesulfonic acid;[2,7-diphenyl-6-propyl-9-(2-sulfophenyl)xanthen-3-ylidene]-ethylazanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide
CID 160734338
CID 161044263
CID 161044263

Frequently Asked Questions

What is the IUPAC name of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide?
The IUPAC name of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide (CID 157451024) is bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide.
What is the SMILES notation for bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide?
The canonical SMILES for bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC[N-]Br)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N-]Br)c2ccccc21.CCCC/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(NCCCC)cc3oc-2c1.CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.CCNc1cc2oc3c/c(=[NH+]\CC)c(-c4ccccc4)cc-3c(-c3ccccc3S(=O)(=O)O)c2cc1-c1ccccc1.[Cl-].[I-].[I-].[I-].
What is the InChIKey of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide?
The InChIKey is GEUYEJVSXDWCCM-ZWQRKEFYSA-K. The full InChI is InChI=1S/C37H44Br2ClN4.C37H45N2.C35H30N2O4S.C27H30N2O4S.C21H21N2S2.ClH.3HI/c1-36(2)29-15-5-7-17-31(29)43(25-10-9-23-41-38)33(36)21-19-27-13-11-14-28(35(27)40)20-22-34-37(3,4)30-16-6-8-18-32(30)44(34)26-12-24-42-39;1-3-38-32-22-14-12-20-30(32)36(26-16-8-17-27-36)34(38)24-10-6-5-7-11-25-35-37(28-18-9-19-29-37)31-21-13-15-23-33(31)39(35)4-2;1-3-36-30-21-32-28(19-26(30)23-13-7-5-8-14-23)35(25-17-11-12-18-34(25)42(38,39)40)29-20-27(24-15-9-6-10-16-24)31(37-4-2)22-33(29)41-32;1-3-5-15-28-19-11-13-21-24(17-19)33-25-18-20(29-16-6-4-2)12-14-22(25)27(21)23-9-7-8-10-26(23)34(30,31)32;1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;;;;/h5-8,15-22H,9-14,23-26H2,1-4H3;5-7,10-15,20-25H,3-4,8-9,16-19,26-29H2,1-2H3;5-22,36H,3-4H2,1-2H3,(H,38,39,40);7-14,17-18,28H,3-6,15-16H2,1-2H3,(H,30,31,32);5-15H,3-4H2,1-2H3;4*1H/q-1;+1;;;+1;;;;/p-3/b;;37-31+;29-20+;;;;;.
What are the key properties of bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide?
bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide has a molecular weight of 3093.86 g/mol, XLogP of 27.04, 38 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-(4-bromoazanidylbutyl)-3,3-dimethylindol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]azanide;2-[3-(butylamino)-6-butyliminoxanthen-9-yl]benzenesulfonic acid;ethyl-[6-(ethylamino)-2,7-diphenyl-9-(2-sulfophenyl)xanthen-3-ylidene]azanium;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;1'-ethyl-2'-[(1E,3E,5E,7E)-7-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)hepta-1,3,5-trienyl]spiro[cyclohexane-1,3'-indol-1-ium];chloride;triiodide is sourced from PubChem (CID 157451024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).