2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole

C42H43N2OS4+ — CID 72511088

About 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole

2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole (PubChem CID 72511088) has the molecular formula C42H43N2OS4+ and a molecular weight of 720.09 g/mol. Its IUPAC name is 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole
• PubChem CID: 72511088
• Molecular Formula: C42H43N2OS4+
• Molecular Weight: 720.09 g/mol
• Exact Mass: 719.23
• IUPAC Name: 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC(=CC=Cc3sc4ccc(SC)cc4[n+]3CCOc3cccc4ccccc34)CC(C)(C)C2)Sc2ccc(SC)cc21
• InChI: InChI=1S/C42H43N2OS4/c1-6-43-35-25-32(46-4)17-19-38(35)49-41(43)24-30-23-29(27-42(2,3)28-30)11-9-16-40-44(36-26-33(47-5)18-20-39(36)48-40)21-22-45-37-15-10-13-31-12-7-8-14-34(31)37/h7-20,23-26H,6,21-22,27-28H2,1-5H3/q+1
• InChIKey: HZBRQRRDHVQRJM-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 16.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.09
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole?

The IUPAC name of 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole (CID 72511088) is 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole.

What is the SMILES notation for 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole?

The canonical SMILES for 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole is CCN1C(=CC2=CC(=CC=Cc3sc4ccc(SC)cc4[n+]3CCOc3cccc4ccccc34)CC(C)(C)C2)Sc2ccc(SC)cc21.

What is the InChIKey of 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole?

The InChIKey is HZBRQRRDHVQRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N2OS4/c1-6-43-35-25-32(46-4)17-19-38(35)49-41(43)24-30-23-29(27-42(2,3)28-30)11-9-16-40-44(36-26-33(47-5)18-20-39(36)48-40)21-22-45-37-15-10-13-31-12-7-8-14-34(31)37/h7-20,23-26H,6,21-22,27-28H2,1-5H3/q+1.

What are the key properties of 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole?

2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole has a molecular weight of 720.09 g/mol, XLogP of 12.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 72511088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).