3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C61H69N4O3S11+ — CID 91258586

About 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 91258586) has the molecular formula C61H69N4O3S11+ and a molecular weight of 1258.98 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 91258586
• Molecular Formula: C61H69N4O3S11+
• Molecular Weight: 1258.98 g/mol
• Exact Mass: 1257.23
• IUPAC Name: 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2cc(SC)c(SC)cc2N1C.CCN1C(=CC2=CC(=Cc3sc4cc(SC)c(SC)cc4[n+]3CC)CC(C)(C)C2)Sc2cc(SC)c(SC)cc21
• InChI: InChI=1S/C32H39N2S6.C29H30N2O3S5/c1-9-33-22-14-26(35-5)28(37-7)16-24(22)39-30(33)12-20-11-21(19-32(3,4)18-20)13-31-34(10-2)23-15-27(36-6)29(38-8)17-25(23)40-31;1-5-19(15-27-30(2)22-17-25(35-3)26(36-4)18-24(22)38-27)16-28-31(13-8-14-39(32,33)34)29-21-10-7-6-9-20(21)11-12-23(29)37-28/h11-17H,9-10,18-19H2,1-8H3;6-7,9-12,15-18H,5,8,13-14H2,1-4H3/q+1
• InChIKey: INDFXVKMURANCT-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 71.44 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.98
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 91258586) is 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2cc(SC)c(SC)cc2N1C.CCN1C(=CC2=CC(=Cc3sc4cc(SC)c(SC)cc4[n+]3CC)CC(C)(C)C2)Sc2cc(SC)c(SC)cc21.

What is the InChIKey of 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is INDFXVKMURANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2S6.C29H30N2O3S5/c1-9-33-22-14-26(35-5)28(37-7)16-24(22)39-30(33)12-20-11-21(19-32(3,4)18-20)13-31-34(10-2)23-15-27(36-6)29(38-8)17-25(23)40-31;1-5-19(15-27-30(2)22-17-25(35-3)26(36-4)18-24(22)38-27)16-28-31(13-8-14-39(32,33)34)29-21-10-7-6-9-20(21)11-12-23(29)37-28/h11-17H,9-10,18-19H2,1-8H3;6-7,9-12,15-18H,5,8,13-14H2,1-4H3/q+1;.

What are the key properties of 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1258.98 g/mol, XLogP of 18.30, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[3-[[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole;3-[2-[(Z)-2-[(E)-[3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 91258586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).