(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole

C29H39N2S2+ — CID 22090098

About (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 22090098) has the molecular formula C29H39N2S2+ and a molecular weight of 479.78 g/mol. Its IUPAC name is (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
• PubChem CID: 22090098
• Molecular Formula: C29H39N2S2+
• Molecular Weight: 479.78 g/mol
• Exact Mass: 479.25
• IUPAC Name: (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
• SMILES: CCCCCCCN1/C(=C/c2sc3ccccc3[n+]2CCCCCCC)Sc2ccccc21
• InChI: InChI=1S/C29H39N2S2/c1-3-5-7-9-15-21-30-24-17-11-13-19-26(24)32-28(30)23-29-31(22-16-10-8-6-4-2)25-18-12-14-20-27(25)33-29/h11-14,17-20,23H,3-10,15-16,21-22H2,1-2H3/q+1
• InChIKey: TZDGQNKBLOLGGP-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.78
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole (CID 22090098) is (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole is CCCCCCCN1/C(=C/c2sc3ccccc3[n+]2CCCCCCC)Sc2ccccc21.

What is the InChIKey of (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole?

The InChIKey is TZDGQNKBLOLGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N2S2/c1-3-5-7-9-15-21-30-24-17-11-13-19-26(24)32-28(30)23-29-31(22-16-10-8-6-4-2)25-18-12-14-20-27(25)33-29/h11-14,17-20,23H,3-10,15-16,21-22H2,1-2H3/q+1.

What are the key properties of (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole?

(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 479.78 g/mol, XLogP of 9.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 22090098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).