methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

C25H30N3O2S2+ — CID 158713482

About methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 158713482) has the molecular formula C25H30N3O2S2+ and a molecular weight of 468.67 g/mol. Its IUPAC name is methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
• PubChem CID: 158713482
• Molecular Formula: C25H30N3O2S2+
• Molecular Weight: 468.67 g/mol
• Exact Mass: 468.18
• IUPAC Name: methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
• SMILES: C.CN1C(=Cc2cc[n+](C)c3ccccc23)Sc2cc(S(=O)(=O)N3CCCCC3)ccc21
• InChI: InChI=1S/C24H26N3O2S2.CH4/c1-25-15-12-18(20-8-4-5-9-21(20)25)16-24-26(2)22-11-10-19(17-23(22)30-24)31(28,29)27-13-6-3-7-14-27;/h4-5,8-12,15-17H,3,6-7,13-14H2,1-2H3;1H4/q+1
• InChIKey: IJACQBXSLQCAEB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 44.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

The IUPAC name of methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (CID 158713482) is methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

What is the SMILES notation for methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

The canonical SMILES for methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is C.CN1C(=Cc2cc[n+](C)c3ccccc23)Sc2cc(S(=O)(=O)N3CCCCC3)ccc21.

What is the InChIKey of methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

The InChIKey is IJACQBXSLQCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O2S2.CH4/c1-25-15-12-18(20-8-4-5-9-21(20)25)16-24-26(2)22-11-10-19(17-23(22)30-24)31(28,29)27-13-6-3-7-14-27;/h4-5,8-12,15-17H,3,6-7,13-14H2,1-2H3;1H4/q+1;.

What are the key properties of methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 468.67 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 158713482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).