sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide

C173H187Cl6I7N18NaO8S6- — CID 159527363

IUPACsodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide
SMILESCCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)Oc2ccccc21.CCN1/C(=C\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.CCN1C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.CCN1C(=C/C=C/c2n(CC)c3ccccc3[n+]2CC)N(CC)c2ccccc21.O=S(=O)([O-])CCCN1/C(=C\C=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Na+]
InChIInChI=1S/C33H41N2.C25H27Cl4N4.C25H31N4.C25H25N2.C23H22Cl2N2O6S4.C21H21N2O2.C21H21N2S2.7HI.Na/c1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;1-5-26-20-14-9-10-15-21(20)27(6-2)24(26)18-13-19-25-28(7-3)22-16-11-12-17-23(22)29(25)8-4;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;24-16-6-8-20-18(14-16)26(10-2-12-36(28,29)30)22(34-20)4-1-5-23-27(11-3-13-37(31,32)33)19-15-17(25)7-9-21(19)35-23;2*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;;;;;;;;/h7-10,15-21H,3-6,11-14,22-25H2,1-2H3;9-15H,5-8H2,1-4H3;9-19H,5-8H2,1-4H3;5-19H,3-4H2,1-2H3;1,4-9,14-15H,2-3,10-13H2,(H-,28,29,30,31,32,33);2*5-15H,3-4H2,1-2H3;7*1H;/q4*+1;;2*+1;;;;;;;;+1/p-8
InChIKeyADBYQHKTOWUNRH-UHFFFAOYSA-F
MW3962.95 g/mol
LogP17.85
Rot. Bonds38

About sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide

sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide (PubChem CID 159527363) has the molecular formula C173H187Cl6I7N18NaO8S6- and a molecular weight of 3962.95 g/mol. Its IUPAC name is sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide.

Molecular Properties

Compound Namesodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide
PubChem CID159527363
Molecular FormulaC173H187Cl6I7N18NaO8S6-
Molecular Weight3962.95 g/mol
Exact Mass3957.45
IUPAC Namesodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide
SMILESCCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)Oc2ccccc21.CCN1/C(=C\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.CCN1C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.CCN1C(=C/C=C/c2n(CC)c3ccccc3[n+]2CC)N(CC)c2ccccc21.O=S(=O)([O-])CCCN1/C(=C\C=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Na+]
InChIInChI=1S/C33H41N2.C25H27Cl4N4.C25H31N4.C25H25N2.C23H22Cl2N2O6S4.C21H21N2O2.C21H21N2S2.7HI.Na/c1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;1-5-26-20-14-9-10-15-21(20)27(6-2)24(26)18-13-19-25-28(7-3)22-16-11-12-17-23(22)29(25)8-4;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;24-16-6-8-20-18(14-16)26(10-2-12-36(28,29)30)22(34-20)4-1-5-23-27(11-3-13-37(31,32)33)19-15-17(25)7-9-21(19)35-23;2*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;;;;;;;;/h7-10,15-21H,3-6,11-14,22-25H2,1-2H3;9-15H,5-8H2,1-4H3;9-19H,5-8H2,1-4H3;5-19H,3-4H2,1-2H3;1,4-9,14-15H,2-3,10-13H2,(H-,28,29,30,31,32,33);2*5-15H,3-4H2,1-2H3;7*1H;/q4*+1;;2*+1;;;;;;;;+1/p-8
InChIKeyADBYQHKTOWUNRH-UHFFFAOYSA-F
XLogP17.85
TPSA202.08 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms219
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003962.95
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide?
The IUPAC name of sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide (CID 159527363) is sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide.
What is the SMILES notation for sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide?
The canonical SMILES for sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide is CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C23CCCCC3)C2(CCCCC2)c2ccccc21.CCN1/C(=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CC)Oc2ccccc21.CCN1/C(=C\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.CCN1C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.CCN1C(=C/C=C/c2n(CC)c3ccccc3[n+]2CC)N(CC)c2ccccc21.O=S(=O)([O-])CCCN1/C(=C\C=C\c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[Na+].
What is the InChIKey of sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide?
The InChIKey is ADBYQHKTOWUNRH-UHFFFAOYSA-F. The full InChI is InChI=1S/C33H41N2.C25H27Cl4N4.C25H31N4.C25H25N2.C23H22Cl2N2O6S4.C21H21N2O2.C21H21N2S2.7HI.Na/c1-3-34-28-18-9-7-16-26(28)32(22-11-5-12-23-32)30(34)20-15-21-31-33(24-13-6-14-25-33)27-17-8-10-19-29(27)35(31)4-2;1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;1-5-26-20-14-9-10-15-21(20)27(6-2)24(26)18-13-19-25-28(7-3)22-16-11-12-17-23(22)29(25)8-4;1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;24-16-6-8-20-18(14-16)26(10-2-12-36(28,29)30)22(34-20)4-1-5-23-27(11-3-13-37(31,32)33)19-15-17(25)7-9-21(19)35-23;2*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;;;;;;;;/h7-10,15-21H,3-6,11-14,22-25H2,1-2H3;9-15H,5-8H2,1-4H3;9-19H,5-8H2,1-4H3;5-19H,3-4H2,1-2H3;1,4-9,14-15H,2-3,10-13H2,(H-,28,29,30,31,32,33);2*5-15H,3-4H2,1-2H3;7*1H;/q4*+1;;2*+1;;;;;;;;+1/p-8.
What are the key properties of sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide?
sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide has a molecular weight of 3962.95 g/mol, XLogP of 17.85, 38 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(2E)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;2-[(E)-3-(1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;(2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole;(2Z)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline;1'-ethyl-2'-[(E,3Z)-3-(1'-ethylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]spiro[cyclohexane-1,3'-indol-1-ium];heptaiodide is sourced from PubChem (CID 159527363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).