3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate

C49H77ClN2O4S2 — CID 75065022

About 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate

3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate (PubChem CID 75065022) has the molecular formula C49H77ClN2O4S2 and a molecular weight of 857.75 g/mol. Its IUPAC name is 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate.

Molecular Properties

• Compound Name: 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
• PubChem CID: 75065022
• Molecular Formula: C49H77ClN2O4S2
• Molecular Weight: 857.75 g/mol
• Exact Mass: 856.50
• IUPAC Name: 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
• SMILES: CCCCCCCCCCCCCCCCN1C(=CC=Cc2sc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C49H77N2S2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-42-50-44-36-29-31-38-46(44)52-48(50)40-35-41-49-51(45-37-30-32-39-47(45)53-49)43-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h29-32,35-41H,3-28,33-34,42-43H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: AUTHSUHYDJCKQL-UHFFFAOYSA-M
• XLogP: 11.86
• TPSA: 99.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.75
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate?

The IUPAC name of 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate (CID 75065022) is 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate.

What is the SMILES notation for 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate?

The canonical SMILES for 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate is CCCCCCCCCCCCCCCCN1C(=CC=Cc2sc3ccccc3[n+]2CCCCCCCCCCCCCCCC)Sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate?

The InChIKey is AUTHSUHYDJCKQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H77N2S2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-42-50-44-36-29-31-38-46(44)52-48(50)40-35-41-49-51(45-37-30-32-39-47(45)53-49)43-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h29-32,35-41H,3-28,33-34,42-43H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate?

3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate has a molecular weight of 857.75 g/mol, XLogP of 11.86, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate is sourced from PubChem (CID 75065022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).