2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

C31H31N2OS+ — CID 23524989

About 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium

2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (PubChem CID 23524989) has the molecular formula C31H31N2OS+ and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

• Compound Name: 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• PubChem CID: 23524989
• Molecular Formula: C31H31N2OS+
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.22
• IUPAC Name: 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
• SMILES: CCN1/C(=C/C2=C/C(=C/c3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2ccccc21
• InChI: InChI=1S/C31H31N2OS/c1-5-33-25-12-8-9-13-27(25)35-29(33)18-22-16-21(19-31(2,3)20-22)17-28-32(4)30-24-11-7-6-10-23(24)14-15-26(30)34-28/h6-18H,5,19-20H2,1-4H3/q+1
• InChIKey: HQUWNTMQVBXNRU-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 20.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	8.01
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 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The IUPAC name of 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium (CID 23524989) is 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium.

What is the SMILES notation for 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The canonical SMILES for 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is CCN1/C(=C/C2=C/C(=C/c3oc4ccc5ccccc5c4[n+]3C)CC(C)(C)C2)Sc2ccccc21.

What is the InChIKey of 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

The InChIKey is HQUWNTMQVBXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2OS/c1-5-33-25-12-8-9-13-27(25)35-29(33)18-22-16-21(19-31(2,3)20-22)17-28-32(4)30-24-11-7-6-10-23(24)14-15-26(30)34-28/h6-18H,5,19-20H2,1-4H3/q+1.

What are the key properties of 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium?

2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 479.67 g/mol, XLogP of 8.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 23524989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).