3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium

C31H29N2S2+ — CID 90945459

About 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium

3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium (PubChem CID 90945459) has the molecular formula C31H29N2S2+ and a molecular weight of 493.72 g/mol. Its IUPAC name is 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium
• PubChem CID: 90945459
• Molecular Formula: C31H29N2S2+
• Molecular Weight: 493.72 g/mol
• Exact Mass: 493.18
• IUPAC Name: 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium
• SMILES: Cc1ccc2nc(CC3=CC(=Cc4sc5cc(C)ccc5[n+]4C)CC(c4ccccc4)C3)sc2c1
• InChI: InChI=1S/C31H29N2S2/c1-20-9-11-26-28(13-20)34-30(32-26)18-22-15-23(17-25(16-22)24-7-5-4-6-8-24)19-31-33(3)27-12-10-21(2)14-29(27)35-31/h4-15,19,25H,16-18H2,1-3H3/q+1
• InChIKey: FPGYUAQUNJXULP-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 16.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.72
LogP ≤ 5	8.08
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 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium (CID 90945459) is 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium is Cc1ccc2nc(CC3=CC(=Cc4sc5cc(C)ccc5[n+]4C)CC(c4ccccc4)C3)sc2c1.

What is the InChIKey of 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium?

The InChIKey is FPGYUAQUNJXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2S2/c1-20-9-11-26-28(13-20)34-30(32-26)18-22-15-23(17-25(16-22)24-7-5-4-6-8-24)19-31-33(3)27-12-10-21(2)14-29(27)35-31/h4-15,19,25H,16-18H2,1-3H3/q+1.

What are the key properties of 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium?

3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium has a molecular weight of 493.72 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-2-[[3-[(6-methyl-1,3-benzothiazol-2-yl)methyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 90945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).