4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)

C26H32F6N4O4S — CID 171634606

About 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)

4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 171634606) has the molecular formula C26H32F6N4O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 171634606
• Molecular Formula: C26H32F6N4O4S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.20
• IUPAC Name: 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: Cc1cc(/C=C2\Sc3ccccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H32N4S.2C2HF3O2/c1-17-15-18(16-22-25(3)19-11-7-8-12-20(19)27-22)23-21(24(17)2)13-9-10-14-26(4,5)6;2*3-2(4,5)1(6)7/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3;2*(H,6,7)/q+2;;/p-2
• InChIKey: XCEXRUPKQUUOEW-UHFFFAOYSA-L
• XLogP: 2.38
• TPSA: 100.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate) (CID 171634606) is 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate) is Cc1cc(/C=C2\Sc3ccccc3N2C)nc(CCCC[N+](C)(C)C)[n+]1C.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is XCEXRUPKQUUOEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H32N4S.2C2HF3O2/c1-17-15-18(16-22-25(3)19-11-7-8-12-20(19)27-22)23-21(24(17)2)13-9-10-14-26(4,5)6;2*3-2(4,5)1(6)7/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3;2*(H,6,7)/q+2;;/p-2.

What are the key properties of 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate)?

4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 610.62 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyrimidin-1-ium-2-yl]butyl-trimethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 171634606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).