(2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole

C40H49N2S2+ — CID 173492860

About (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole

(2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole (PubChem CID 173492860) has the molecular formula C40H49N2S2+ and a molecular weight of 621.98 g/mol. Its IUPAC name is (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole
• PubChem CID: 173492860
• Molecular Formula: C40H49N2S2+
• Molecular Weight: 621.98 g/mol
• Exact Mass: 621.33
• IUPAC Name: (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole
• SMILES: CCN1/C(=C/C(C)=C/C(=CC=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)CC(C)(C)C)Sc2ccccc21
• InChI: InChI=1S/C40H49N2S2/c1-9-41-33-18-11-13-20-35(33)43-37(41)23-29(3)22-30(26-39(4,5)6)16-15-17-31-24-32(28-40(7,8)27-31)25-38-42(10-2)34-19-12-14-21-36(34)44-38/h11-25H,9-10,26-28H2,1-8H3/q+1
• InChIKey: UJWHEMDAVWDMSU-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.98
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole?

The IUPAC name of (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole (CID 173492860) is (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole is CCN1/C(=C/C(C)=C/C(=CC=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)CC(C)(C)C)Sc2ccccc21.

What is the InChIKey of (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole?

The InChIKey is UJWHEMDAVWDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N2S2/c1-9-41-33-18-11-13-20-35(33)43-37(41)23-29(3)22-30(26-39(4,5)6)16-15-17-31-24-32(28-40(7,8)27-31)25-38-42(10-2)34-19-12-14-21-36(34)44-38/h11-25H,9-10,26-28H2,1-8H3/q+1.

What are the key properties of (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole?

(2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole has a molecular weight of 621.98 g/mol, XLogP of 11.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-4-(2,2-dimethylpropyl)-7-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-2-methylhepta-2,4,6-trienylidene]-3-ethyl-1,3-benzothiazole is sourced from PubChem (CID 173492860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).