3-[5-acetamido-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-trimethylazanium

C33H40N4O4S3+2 — CID 87910393

About 3-[5-acetamido-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-trimethylazanium

3-[5-acetamido-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-trimethylazanium (PubChem CID 87910393) has the molecular formula C33H40N4O4S3+2 and a molecular weight of 652.91 g/mol. Its IUPAC name is 3-[5-acetamido-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-trimethylazanium.

Molecular Properties

• Compound Name: 3-[5-acetamido-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-trimethylazanium
• PubChem CID: 87910393
• Molecular Formula: C33H40N4O4S3+2
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.22
• IUPAC Name: 3-[5-acetamido-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-trimethylazanium
• SMILES: CC(=O)Nc1ccc2c(c1)N(CCC[N+](C)(C)C)C(=CC(C)=Cc1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)O)S2
• InChI: InChI=1S/C33H38N4O4S3/c1-23(20-31-35(16-8-18-37(3,4)5)28-22-26(34-24(2)38)13-15-29(28)42-31)21-32-36(17-9-19-44(39,40)41)33-27-11-7-6-10-25(27)12-14-30(33)43-32/h6-7,10-15,20-22H,8-9,16-19H2,1-5H3/p+2
• InChIKey: XGOXMVPSDFDPJN-UHFFFAOYSA-P
• XLogP: 6.53
• TPSA: 90.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[5-acetamido-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-trimethylazanium?

The IUPAC name of 3-[5-acetamido-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-trimethylazanium (CID 87910393) is 3-[5-acetamido-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-trimethylazanium.

What is the SMILES notation for 3-[5-acetamido-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-trimethylazanium?

The canonical SMILES for 3-[5-acetamido-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-trimethylazanium is CC(=O)Nc1ccc2c(c1)N(CCC[N+](C)(C)C)C(=CC(C)=Cc1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)O)S2.

What is the InChIKey of 3-[5-acetamido-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-trimethylazanium?

The InChIKey is XGOXMVPSDFDPJN-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H38N4O4S3/c1-23(20-31-35(16-8-18-37(3,4)5)28-22-26(34-24(2)38)13-15-29(28)42-31)21-32-36(17-9-19-44(39,40)41)33-27-11-7-6-10-25(27)12-14-30(33)43-32/h6-7,10-15,20-22H,8-9,16-19H2,1-5H3/p+2.

What are the key properties of 3-[5-acetamido-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-trimethylazanium?

3-[5-acetamido-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-trimethylazanium has a molecular weight of 652.91 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-acetamido-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-trimethylazanium is sourced from PubChem (CID 87910393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).