(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole

C33H59N2S2+ — CID 10283329

About (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole

(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole (PubChem CID 10283329) has the molecular formula C33H59N2S2+ and a molecular weight of 547.98 g/mol. Its IUPAC name is (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
• PubChem CID: 10283329
• Molecular Formula: C33H59N2S2+
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.41
• IUPAC Name: (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
• SMILES: CCCCCCCCCCCCN1C(C)=CS/C1=C\c1scc(C)[n+]1CCCCCCCCCCCC
• InChI: InChI=1S/C33H59N2S2/c1-5-7-9-11-13-15-17-19-21-23-25-34-30(3)28-36-32(34)27-33-35(31(4)29-37-33)26-24-22-20-18-16-14-12-10-8-6-2/h27-29H,5-26H2,1-4H3/q+1
• InChIKey: LNKOYHDXUBCROR-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	11.39
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-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole?

The IUPAC name of (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole (CID 10283329) is (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole.

What is the SMILES notation for (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole?

The canonical SMILES for (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole is CCCCCCCCCCCCN1C(C)=CS/C1=C\c1scc(C)[n+]1CCCCCCCCCCCC.

What is the InChIKey of (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole?

The InChIKey is LNKOYHDXUBCROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N2S2/c1-5-7-9-11-13-15-17-19-21-23-25-34-30(3)28-36-32(34)27-33-35(31(4)29-37-33)26-24-22-20-18-16-14-12-10-8-6-2/h27-29H,5-26H2,1-4H3/q+1.

What are the key properties of (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole?

(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole has a molecular weight of 547.98 g/mol, XLogP of 11.39, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole is sourced from PubChem (CID 10283329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).