trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium

C32H39N3O3S3+2 — CID 87910425

About trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium

trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium (PubChem CID 87910425) has the molecular formula C32H39N3O3S3+2 and a molecular weight of 609.88 g/mol. Its IUPAC name is trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium
• PubChem CID: 87910425
• Molecular Formula: C32H39N3O3S3+2
• Molecular Weight: 609.88 g/mol
• Exact Mass: 609.21
• IUPAC Name: trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium
• SMILES: CC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CCC[N+](C)(C)C
• InChI: InChI=1S/C32H38N3O3S3/c1-23-12-14-28-27(20-23)33(16-8-18-35(3,4)5)30(39-28)21-24(2)22-31-34(17-9-19-41(36,37)38)32-26-11-7-6-10-25(26)13-15-29(32)40-31/h6-7,10-15,20-22H,8-9,16-19H2,1-5H3/q+1/p+1
• InChIKey: SVGSXFFIMZZDMJ-UHFFFAOYSA-O
• XLogP: 6.88
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.88
LogP ≤ 5	6.88
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-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The IUPAC name of trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium (CID 87910425) is trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The canonical SMILES for trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium is CC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CCC[N+](C)(C)C.

What is the InChIKey of trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The InChIKey is SVGSXFFIMZZDMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N3O3S3/c1-23-12-14-28-27(20-23)33(16-8-18-35(3,4)5)30(39-28)21-24(2)22-31-34(17-9-19-41(36,37)38)32-26-11-7-6-10-25(26)13-15-29(32)40-31/h6-7,10-15,20-22H,8-9,16-19H2,1-5H3/q+1/p+1.

What are the key properties of trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium has a molecular weight of 609.88 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium is sourced from PubChem (CID 87910425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).