3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride

C45H63Cl4N5S2 — CID 173189949

About 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride

3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride (PubChem CID 173189949) has the molecular formula C45H63Cl4N5S2 and a molecular weight of 879.98 g/mol. Its IUPAC name is 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride.

Molecular Properties

• Compound Name: 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride
• PubChem CID: 173189949
• Molecular Formula: C45H63Cl4N5S2
• Molecular Weight: 879.98 g/mol
• Exact Mass: 877.33
• IUPAC Name: 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride
• SMILES: C=C1Sc2ccccc2N1C.CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]1c(C=CC=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21.Cl.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C36H53N4S.C9H9NS.4ClH/c1-9-26-39(5,6)28-18-29-40(7,8)27-17-25-38-32-21-15-16-22-33(32)41-35(38)24-12-10-11-23-34-36(2,3)30-19-13-14-20-31(30)37(34)4;1-7-10(2)8-5-3-4-6-9(8)11-7;;;;/h10-16,19-24H,9,17-18,25-29H2,1-8H3;3-6H,1H2,2H3;4*1H/q+3;;;;;/p-3
• InChIKey: FPAMKGIKFUAZLS-UHFFFAOYSA-K
• XLogP: 1.55
• TPSA: 10.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride?

The IUPAC name of 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride (CID 173189949) is 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride.

What is the SMILES notation for 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride?

The canonical SMILES for 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride is C=C1Sc2ccccc2N1C.CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]1c(C=CC=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21.Cl.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride?

The InChIKey is FPAMKGIKFUAZLS-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H53N4S.C9H9NS.4ClH/c1-9-26-39(5,6)28-18-29-40(7,8)27-17-25-38-32-21-15-16-22-33(32)41-35(38)24-12-10-11-23-34-36(2,3)30-19-13-14-20-31(30)37(34)4;1-7-10(2)8-5-3-4-6-9(8)11-7;;;;/h10-16,19-24H,9,17-18,25-29H2,1-8H3;3-6H,1H2,2H3;4*1H/q+3;;;;;/p-3.

What are the key properties of 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride?

3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride has a molecular weight of 879.98 g/mol, XLogP of 1.55, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl(propyl)azaniumyl]propyl-dimethyl-[3-[2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium;3-methyl-2-methylidene-1,3-benzothiazole;trichloride;hydrochloride is sourced from PubChem (CID 173189949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).