4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate

C27H31BF4N2S — CID 178184021

About 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate

4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate (PubChem CID 178184021) has the molecular formula C27H31BF4N2S and a molecular weight of 502.43 g/mol. Its IUPAC name is 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate.

Molecular Properties

• Compound Name: 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate
• PubChem CID: 178184021
• Molecular Formula: C27H31BF4N2S
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.22
• IUPAC Name: 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate
• SMILES: CN(C)c1ccc(/C=C/C2=CC(=Cc3sc4ccccc4[n+]3C)CC(C)(C)C2)cc1.F[B-](F)(F)F
• InChI: InChI=1S/C27H31N2S.BF4/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26;2-1(3,4)5/h6-17H,18-19H2,1-5H3;/q+1;-1
• InChIKey: MKUBURXDQKVMOB-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate?

The IUPAC name of 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate (CID 178184021) is 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate.

What is the SMILES notation for 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate?

The canonical SMILES for 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate is CN(C)c1ccc(/C=C/C2=CC(=Cc3sc4ccccc4[n+]3C)CC(C)(C)C2)cc1.F[B-](F)(F)F.

What is the InChIKey of 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate?

The InChIKey is MKUBURXDQKVMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2S.BF4/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26;2-1(3,4)5/h6-17H,18-19H2,1-5H3;/q+1;-1.

What are the key properties of 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate?

4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate has a molecular weight of 502.43 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate is sourced from PubChem (CID 178184021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).