4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium

C122H141N9O9S22+2 — CID 91868825

About 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium

4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium (PubChem CID 91868825) has the molecular formula C122H141N9O9S22+2 and a molecular weight of 2583.00 g/mol. Its IUPAC name is 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium
• PubChem CID: 91868825
• Molecular Formula: C122H141N9O9S22+2
• Molecular Weight: 2583.00 g/mol
• Exact Mass: 2579.47
• IUPAC Name: 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium
• SMILES: CCN1/C(=C\C(C)=C/c2sc3cc(SC)c(SC)cc3[n+]2CC)Sc2cc(SC)c(SC)cc21.CCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Sc2cc(SC)c(SC)cc21.CSc1cc2c(cc1SC)N(CCCCS(=O)(=O)[O-])C(=CC(C)=Cc1sc3cc(SC)c(SC)cc3[n+]1CCCCS(=O)(=O)[O-])S2.CSc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(SC)ccc4[n+]3C)CC(C)(C)C1)N2C.C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C30H38N2O6S8.C28H31N2S4.C26H31N2S6.C25H27N2S3.C7H8O3S.C6H8N/c1-20(14-29-31(10-6-8-12-45(33,34)35)21-16-25(39-2)27(41-4)18-23(21)43-29)15-30-32(11-7-9-13-46(36,37)38)22-17-26(40-3)28(42-5)19-24(22)44-30;1-28(2)16-18(12-26-29(3)22-9-7-20(31-5)14-24(22)33-26)11-19(17-28)13-27-30(4)23-10-8-21(32-6)15-25(23)34-27;1-8-27-17-12-21(29-4)23(31-6)14-19(17)33-25(27)10-16(3)11-26-28(9-2)18-13-22(30-5)24(32-7)15-20(18)34-26;1-5-26-15-14-18(19-11-7-8-12-20(19)26)10-9-13-25-27(6-2)21-16-23(28-3)24(29-4)17-22(21)30-25;1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7/h14-19H,6-13H2,1-5H3,(H-,33,34,35,36,37,38);7-15H,16-17H2,1-6H3;10-15H,8-9H2,1-7H3;7-17H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10);2-6H,1H3/q;3*+1;;+1/p-2
• InChIKey: GUQMZQLCBJMZLZ-UHFFFAOYSA-L
• XLogP: 33.43
• TPSA: 203.96 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2583.00
LogP ≤ 5	33.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium?

The IUPAC name of 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium (CID 91868825) is 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium.

What is the SMILES notation for 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium?

The canonical SMILES for 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium is CCN1/C(=C\C(C)=C/c2sc3cc(SC)c(SC)cc3[n+]2CC)Sc2cc(SC)c(SC)cc21.CCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Sc2cc(SC)c(SC)cc21.CSc1cc2c(cc1SC)N(CCCCS(=O)(=O)[O-])C(=CC(C)=Cc1sc3cc(SC)c(SC)cc3[n+]1CCCCS(=O)(=O)[O-])S2.CSc1ccc2c(c1)SC(=CC1=CC(=Cc3sc4cc(SC)ccc4[n+]3C)CC(C)(C)C1)N2C.C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium?

The InChIKey is GUQMZQLCBJMZLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H38N2O6S8.C28H31N2S4.C26H31N2S6.C25H27N2S3.C7H8O3S.C6H8N/c1-20(14-29-31(10-6-8-12-45(33,34)35)21-16-25(39-2)27(41-4)18-23(21)43-29)15-30-32(11-7-9-13-46(36,37)38)22-17-26(40-3)28(42-5)19-24(22)44-30;1-28(2)16-18(12-26-29(3)22-9-7-20(31-5)14-24(22)33-26)11-19(17-28)13-27-30(4)23-10-8-21(32-6)15-25(23)34-27;1-8-27-17-12-21(29-4)23(31-6)14-19(17)33-25(27)10-16(3)11-26-28(9-2)18-13-22(30-5)24(32-7)15-20(18)34-26;1-5-26-15-14-18(19-11-7-8-12-20(19)26)10-9-13-25-27(6-2)21-16-23(28-3)24(29-4)17-22(21)30-25;1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7/h14-19H,6-13H2,1-5H3,(H-,33,34,35,36,37,38);7-15H,16-17H2,1-6H3;10-15H,8-9H2,1-7H3;7-17H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10);2-6H,1H3/q;3*+1;;+1/p-2.

What are the key properties of 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium?

4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium has a molecular weight of 2583.00 g/mol, XLogP of 33.43, 35 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5,6-bis(methylsulfanyl)-3-(4-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate;2-[[5,5-dimethyl-3-[(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-6-methylsulfanyl-1,3-benzothiazole;(2E)-3-ethyl-2-[(Z)-3-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;4-methylbenzenesulfonate;1-methylpyridin-1-ium is sourced from PubChem (CID 91868825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).