trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium

C20H37N2O4S+ — CID 57393513

IUPACtrimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium
SMILESCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C20H37N2O4S/c1-5-6-7-8-9-13-19(23)20-21-17-18(26-20)12-10-15-27(24,25)16-11-14-22(2,3)4/h17H,5-16H2,1-4H3/q+1
InChIKeyBIICUNMXHNYCOY-UHFFFAOYSA-N
MW401.59 g/mol
LogP3.66
Rot. Bonds15

About trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium

trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium (PubChem CID 57393513) has the molecular formula C20H37N2O4S+ and a molecular weight of 401.59 g/mol. Its IUPAC name is trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium
PubChem CID57393513
Molecular FormulaC20H37N2O4S+
Molecular Weight401.59 g/mol
Exact Mass401.25
IUPAC Nametrimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium
SMILESCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C20H37N2O4S/c1-5-6-7-8-9-13-19(23)20-21-17-18(26-20)12-10-15-27(24,25)16-11-14-22(2,3)4/h17H,5-16H2,1-4H3/q+1
InChIKeyBIICUNMXHNYCOY-UHFFFAOYSA-N
XLogP3.66
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium?
The IUPAC name of trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium (CID 57393513) is trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium is CCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1.
What is the InChIKey of trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium?
The InChIKey is BIICUNMXHNYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O4S/c1-5-6-7-8-9-13-19(23)20-21-17-18(26-20)12-10-15-27(24,25)16-11-14-22(2,3)4/h17H,5-16H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium?
trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium has a molecular weight of 401.59 g/mol, XLogP of 3.66, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[3-(2-octanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl]azanium is sourced from PubChem (CID 57393513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).