3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium

C31H42BrN4S2+3 — CID 71483685

About 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium

3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (PubChem CID 71483685) has the molecular formula C31H42BrN4S2+3 and a molecular weight of 614.74 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• PubChem CID: 71483685
• Molecular Formula: C31H42BrN4S2+3
• Molecular Weight: 614.74 g/mol
• Exact Mass: 613.20
• IUPAC Name: 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCN1/C(=C/C=C(Br)/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)C)Sc2ccccc21
• InChI: InChI=1S/C31H42BrN4S2/c1-35(2,3)23-11-21-33-26-13-7-9-15-28(26)37-30(33)19-17-25(32)18-20-31-34(22-12-24-36(4,5)6)27-14-8-10-16-29(27)38-31/h7-10,13-20H,11-12,21-24H2,1-6H3/q+3
• InChIKey: JNTGTBGHKKQRFF-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (CID 71483685) is 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is C[N+](C)(C)CCCN1/C(=C/C=C(Br)/C=C/c2sc3ccccc3[n+]2CCC[N+](C)(C)C)Sc2ccccc21.

What is the InChIKey of 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The InChIKey is JNTGTBGHKKQRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BrN4S2/c1-35(2,3)23-11-21-33-26-13-7-9-15-28(26)37-30(33)19-17-25(32)18-20-31-34(22-12-24-36(4,5)6)27-14-8-10-16-29(27)38-31/h7-10,13-20H,11-12,21-24H2,1-6H3/q+3.

What are the key properties of 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium has a molecular weight of 614.74 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2Z,4E)-3-bromo-5-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 71483685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).