3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole

C34H39N2S2+ — CID 171376412

About 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole

3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole (PubChem CID 171376412) has the molecular formula C34H39N2S2+ and a molecular weight of 539.83 g/mol. Its IUPAC name is 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole
• PubChem CID: 171376412
• Molecular Formula: C34H39N2S2+
• Molecular Weight: 539.83 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole
• SMILES: CCN1C(=C=CC(C)C2=C/C(=C(C)\C=C\c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C34H39N2S2/c1-7-35-28-13-9-11-15-30(28)37-32(35)19-17-24(3)26-21-27(23-34(5,6)22-26)25(4)18-20-33-36(8-2)29-14-10-12-16-31(29)38-33/h9-19,21,25H,7-8,22-23H2,1-6H3/q+1/b19-17+,26-24+
• InChIKey: UYWTWWJVSCZFCB-KVGPODKWSA-N
• XLogP: 9.55
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.83
LogP ≤ 5	9.55
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-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole (CID 171376412) is 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole is CCN1C(=C=CC(C)C2=C/C(=C(C)\C=C\c3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole?

The InChIKey is UYWTWWJVSCZFCB-KVGPODKWSA-N. The full InChI is InChI=1S/C34H39N2S2/c1-7-35-28-13-9-11-15-30(28)37-32(35)19-17-24(3)26-21-27(23-34(5,6)22-26)25(4)18-20-33-36(8-2)29-14-10-12-16-31(29)38-33/h9-19,21,25H,7-8,22-23H2,1-6H3/q+1/b19-17+,26-24+.

What are the key properties of 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole?

3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole has a molecular weight of 539.83 g/mol, XLogP of 9.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-[(3Z)-3-[(E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 171376412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).