butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium

C46H100N4O4S4+4 — CID 159677432

About butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium

butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium (PubChem CID 159677432) has the molecular formula C46H100N4O4S4+4 and a molecular weight of 901.60 g/mol. Its IUPAC name is butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium.

Molecular Properties

• Compound Name: butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium
• PubChem CID: 159677432
• Molecular Formula: C46H100N4O4S4+4
• Molecular Weight: 901.60 g/mol
• Exact Mass: 900.66
• IUPAC Name: butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium
• SMILES: CCC(=O)SCC[N+](C)(C)C.CCC(=O)SCC[N+](CC)(CC)CC.CCCC[N+](CC)(CCC)CCSC(=O)CC.CCC[N+](CC)(CCC)CCSC(=O)CC
• InChI: InChI=1S/C14H30NOS.C13H28NOS.C11H24NOS.C8H18NOS/c1-5-9-11-15(8-4,10-6-2)12-13-17-14(16)7-3;1-5-9-14(8-4,10-6-2)11-12-16-13(15)7-3;1-5-11(13)14-10-9-12(6-2,7-3)8-4;1-5-8(10)11-7-6-9(2,3)4/h5-13H2,1-4H3;5-12H2,1-4H3;5-10H2,1-4H3;5-7H2,1-4H3/q4*+1
• InChIKey: MUTZREDAYBNOOH-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 68.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.60
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium?

The IUPAC name of butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium (CID 159677432) is butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium.

What is the SMILES notation for butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium?

The canonical SMILES for butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium is CCC(=O)SCC[N+](C)(C)C.CCC(=O)SCC[N+](CC)(CC)CC.CCCC[N+](CC)(CCC)CCSC(=O)CC.CCC[N+](CC)(CCC)CCSC(=O)CC.

What is the InChIKey of butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium?

The InChIKey is MUTZREDAYBNOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NOS.C13H28NOS.C11H24NOS.C8H18NOS/c1-5-9-11-15(8-4,10-6-2)12-13-17-14(16)7-3;1-5-9-14(8-4,10-6-2)11-12-16-13(15)7-3;1-5-11(13)14-10-9-12(6-2,7-3)8-4;1-5-8(10)11-7-6-9(2,3)4/h5-13H2,1-4H3;5-12H2,1-4H3;5-10H2,1-4H3;5-7H2,1-4H3/q4*+1.

What are the key properties of butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium?

butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium has a molecular weight of 901.60 g/mol, XLogP of 10.91, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium is sourced from PubChem (CID 159677432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).