3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol

C29H37N4O2S2+ — CID 157211525

About 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol

3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol (PubChem CID 157211525) has the molecular formula C29H37N4O2S2+ and a molecular weight of 537.78 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol.

Molecular Properties

• Compound Name: 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol
• PubChem CID: 157211525
• Molecular Formula: C29H37N4O2S2+
• Molecular Weight: 537.78 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol
• SMILES: CN(C)CCCN1C(=CC=CC=Cc2sc3cc(O)ccc3[n+]2CCCN(C)C)Sc2cc(O)ccc21
• InChI: InChI=1S/C29H36N4O2S2/c1-30(2)16-8-18-32-24-14-12-22(34)20-26(24)36-28(32)10-6-5-7-11-29-33(19-9-17-31(3)4)25-15-13-23(35)21-27(25)37-29/h5-7,10-15,20-21H,8-9,16-19H2,1-4H3,(H-,34,35)/p+1
• InChIKey: ARYDQIPKKQTNHT-UHFFFAOYSA-O
• XLogP: 5.53
• TPSA: 54.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.78
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol?

The IUPAC name of 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol (CID 157211525) is 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol.

What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol?

The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol is CN(C)CCCN1C(=CC=CC=Cc2sc3cc(O)ccc3[n+]2CCCN(C)C)Sc2cc(O)ccc21.

What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol?

The InChIKey is ARYDQIPKKQTNHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N4O2S2/c1-30(2)16-8-18-32-24-14-12-22(34)20-26(24)36-28(32)10-6-5-7-11-29-33(19-9-17-31(3)4)25-15-13-23(35)21-27(25)37-29/h5-7,10-15,20-21H,8-9,16-19H2,1-4H3,(H-,34,35)/p+1.

What are the key properties of 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol?

3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol has a molecular weight of 537.78 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylamino)propyl]-2-[5-[3-[3-(dimethylamino)propyl]-6-hydroxy-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 157211525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).