2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline

C57H76N7O10S9+3 — CID 158876773

About 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline

2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline (PubChem CID 158876773) has the molecular formula C57H76N7O10S9+3 and a molecular weight of 1307.88 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline
• PubChem CID: 158876773
• Molecular Formula: C57H76N7O10S9+3
• Molecular Weight: 1307.88 g/mol
• Exact Mass: 1306.31
• IUPAC Name: 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline
• SMILES: CN(CCSSCCN(C)c1ccc(/C=C/c2scc[n+]2C)cc1)c1ccc(/C=C/c2scc[n+]2C)cc1.CN(CCSSCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1.COS(=O)(=O)O.COS(=O)(=O)O.Cc1scc[n+]1C
• InChI: InChI=1S/C30H36N4S4.C20H24N2O2S2.C5H8NS.2CH4O4S/c1-31(27-11-5-25(6-12-27)9-15-29-33(3)17-21-35-29)19-23-37-38-24-20-32(2)28-13-7-26(8-14-28)10-16-30-34(4)18-22-36-30;1-21(19-7-3-17(15-23)4-8-19)11-13-25-26-14-12-22(2)20-9-5-18(16-24)6-10-20;1-5-6(2)3-4-7-5;2*1-5-6(2,3)4/h5-18,21-22H,19-20,23-24H2,1-4H3;3-10,15-16H,11-14H2,1-2H3;3-4H,1-2H3;2*1H3,(H,2,3,4)/q+2;;+1
• InChIKey: JCNMSPPJTQOYQY-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 185.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.88
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline?

The IUPAC name of 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline (CID 158876773) is 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline.

What is the SMILES notation for 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline?

The canonical SMILES for 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline is CN(CCSSCCN(C)c1ccc(/C=C/c2scc[n+]2C)cc1)c1ccc(/C=C/c2scc[n+]2C)cc1.CN(CCSSCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1.COS(=O)(=O)O.COS(=O)(=O)O.Cc1scc[n+]1C.

What is the InChIKey of 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline?

The InChIKey is JCNMSPPJTQOYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4S4.C20H24N2O2S2.C5H8NS.2CH4O4S/c1-31(27-11-5-25(6-12-27)9-15-29-33(3)17-21-35-29)19-23-37-38-24-20-32(2)28-13-7-26(8-14-28)10-16-30-34(4)18-22-36-30;1-21(19-7-3-17(15-23)4-8-19)11-13-25-26-14-12-22(2)20-9-5-18(16-24)6-10-20;1-5-6(2)3-4-7-5;2*1-5-6(2,3)4/h5-18,21-22H,19-20,23-24H2,1-4H3;3-10,15-16H,11-14H2,1-2H3;3-4H,1-2H3;2*1H3,(H,2,3,4)/q+2;;+1;;.

What are the key properties of 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline?

2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline has a molecular weight of 1307.88 g/mol, XLogP of 10.77, 26 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-1,3-thiazol-3-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;methyl hydrogen sulfate;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 158876773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).