3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine

C35H44N6S2+2 — CID 172947580

About 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine

3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine (PubChem CID 172947580) has the molecular formula C35H44N6S2+2 and a molecular weight of 612.91 g/mol. Its IUPAC name is 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine.

Molecular Properties

• Compound Name: 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine
• PubChem CID: 172947580
• Molecular Formula: C35H44N6S2+2
• Molecular Weight: 612.91 g/mol
• Exact Mass: 612.31
• IUPAC Name: 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine
• SMILES: C.C=N/N=c1/sc2ccccc2n1C.CCCC[n+]1ccc(-c2cc[n+](CCCCN3CSc4ccccc43)cc2)cc1
• InChI: InChI=1S/C25H31N3S.C9H9N3S.CH4/c1-2-3-14-26-17-10-22(11-18-26)23-12-19-27(20-13-23)15-6-7-16-28-21-29-25-9-5-4-8-24(25)28;1-10-11-9-12(2)7-5-3-4-6-8(7)13-9;/h4-5,8-13,17-20H,2-3,6-7,14-16,21H2,1H3;3-6H,1H2,2H3;1H4/q+2;;/b;11-9+
• InChIKey: DOWGHQKQAHIXLZ-XHNJQLCBSA-N
• XLogP: 7.47
• TPSA: 40.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.91
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine?

The IUPAC name of 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine (CID 172947580) is 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine.

What is the SMILES notation for 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine?

The canonical SMILES for 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine is C.C=N/N=c1/sc2ccccc2n1C.CCCC[n+]1ccc(-c2cc[n+](CCCCN3CSc4ccccc43)cc2)cc1.

What is the InChIKey of 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine?

The InChIKey is DOWGHQKQAHIXLZ-XHNJQLCBSA-N. The full InChI is InChI=1S/C25H31N3S.C9H9N3S.CH4/c1-2-3-14-26-17-10-22(11-18-26)23-12-19-27(20-13-23)15-6-7-16-28-21-29-25-9-5-4-8-24(25)28;1-10-11-9-12(2)7-5-3-4-6-8(7)13-9;/h4-5,8-13,17-20H,2-3,6-7,14-16,21H2,1H3;3-6H,1H2,2H3;1H4/q+2;;/b;11-9+;.

What are the key properties of 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine?

3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine has a molecular weight of 612.91 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-2H-1,3-benzothiazole;methane;(E)-3-methyl-N-(methylideneamino)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 172947580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).