3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole

C32H37N2S2+ — CID 174145776

About 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole

3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole (PubChem CID 174145776) has the molecular formula C32H37N2S2+ and a molecular weight of 513.80 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
• PubChem CID: 174145776
• Molecular Formula: C32H37N2S2+
• Molecular Weight: 513.80 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C32H37N2S2/c1-7-33-26-13-9-10-14-28(26)35-30(33)15-11-12-24-18-25(21-32(5,6)20-24)19-31-34(8-2)27-16-22(3)23(4)17-29(27)36-31/h9-19H,7-8,20-21H2,1-6H3/q+1
• InChIKey: UQZSKOGZQCIXKX-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.80
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole (CID 174145776) is 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole is CCN1C(=CC2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2cc(C)c(C)cc21.

What is the InChIKey of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole?

The InChIKey is UQZSKOGZQCIXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2S2/c1-7-33-26-13-9-10-14-28(26)35-30(33)15-11-12-24-18-25(21-32(5,6)20-24)19-31-34(8-2)27-16-22(3)23(4)17-29(27)36-31/h9-19H,7-8,20-21H2,1-6H3/q+1.

What are the key properties of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole?

3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole has a molecular weight of 513.80 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 174145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).