3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione

C₁₅H₂₆N₂S₂ — CID 146180088

About 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione

3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione (PubChem CID 146180088) has the molecular formula C₁₅H₂₆N₂S₂ and a molecular weight of 298.52 g/mol. Its IUPAC name is 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

• Compound Name: 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
• PubChem CID: 146180088
• Molecular Formula: C₁₅H₂₆N₂S₂
• Molecular Weight: 298.52 g/mol
• Exact Mass: 298.15
• IUPAC Name: 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
• SMILES: CN(C)c1c(N(C)CCCCC(C)(C)C)c(=S)c1=S
• InChI: InChI=1S/C15H26N2S2/c1-15(2,3)9-7-8-10-17(6)12-11(16(4)5)13(18)14(12)19/h7-10H2,1-6H3
• InChIKey: RLGFFIWGVHDGDC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.52
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione?

The IUPAC name of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione (CID 146180088) is 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione.

What is the SMILES notation for 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione?

The canonical SMILES for 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione is CN(C)c1c(N(C)CCCCC(C)(C)C)c(=S)c1=S.

What is the InChIKey of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione?

The InChIKey is RLGFFIWGVHDGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-15(2,3)9-7-8-10-17(6)12-11(16(4)5)13(18)14(12)19/h7-10H2,1-6H3.

What are the key properties of 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione?

3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione has a molecular weight of 298.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146180088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146180088 — identifiers, structure, computed properties (public domain)

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