trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide

C26H33Br2N3O3S3 — CID 173191228

About trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide

trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide (PubChem CID 173191228) has the molecular formula C26H33Br2N3O3S3 and a molecular weight of 691.58 g/mol. Its IUPAC name is trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide.

Molecular Properties

• Compound Name: trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
• PubChem CID: 173191228
• Molecular Formula: C26H33Br2N3O3S3
• Molecular Weight: 691.58 g/mol
• Exact Mass: 689.01
• IUPAC Name: trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
• SMILES: C[N+](C)(C)CCCN1C(=CC=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21.[Br-].[Br-]
• InChI: InChI=1S/C26H32N3O3S3.2BrH/c1-29(2,3)19-9-17-27-21-11-4-6-13-23(21)33-25(27)15-8-16-26-28(18-10-20-35(30,31)32)22-12-5-7-14-24(22)34-26;;/h4-8,11-16H,9-10,17-20H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: GWYHNWDBSNSPQX-UHFFFAOYSA-M
• XLogP: -0.96
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.58
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

The IUPAC name of trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide (CID 173191228) is trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide.

What is the SMILES notation for trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

The canonical SMILES for trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide is C[N+](C)(C)CCCN1C(=CC=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21.[Br-].[Br-].

What is the InChIKey of trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

The InChIKey is GWYHNWDBSNSPQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N3O3S3.2BrH/c1-29(2,3)19-9-17-27-21-11-4-6-13-23(21)33-25(27)15-8-16-26-28(18-10-20-35(30,31)32)22-12-5-7-14-24(22)34-26;;/h4-8,11-16H,9-10,17-20H2,1-3H3;2*1H/q+1;;/p-1.

What are the key properties of trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide has a molecular weight of 691.58 g/mol, XLogP of -0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[2-[3-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide is sourced from PubChem (CID 173191228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).