diethyl-propyl-sulfoazanium

C7H18NO3S+ — CID 87227136

IUPACdiethyl-propyl-sulfoazanium
SMILESCCC[N+](CC)(CC)S(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-4-7-8(5-2,6-3)12(9,10)11/h4-7H2,1-3H3/p+1
InChIKeySUKKGSNFLVQBAM-UHFFFAOYSA-O
MW196.29 g/mol
LogP1.06
Rot. Bonds5

About diethyl-propyl-sulfoazanium

diethyl-propyl-sulfoazanium (PubChem CID 87227136) has the molecular formula C7H18NO3S+ and a molecular weight of 196.29 g/mol. Its IUPAC name is diethyl-propyl-sulfoazanium.

Molecular Properties

Compound Namediethyl-propyl-sulfoazanium
PubChem CID87227136
Molecular FormulaC7H18NO3S+
Molecular Weight196.29 g/mol
Exact Mass196.10
IUPAC Namediethyl-propyl-sulfoazanium
SMILESCCC[N+](CC)(CC)S(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-4-7-8(5-2,6-3)12(9,10)11/h4-7H2,1-3H3/p+1
InChIKeySUKKGSNFLVQBAM-UHFFFAOYSA-O
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-propyl-sulfoazanium?
The IUPAC name of diethyl-propyl-sulfoazanium (CID 87227136) is diethyl-propyl-sulfoazanium.
What is the SMILES notation for diethyl-propyl-sulfoazanium?
The canonical SMILES for diethyl-propyl-sulfoazanium is CCC[N+](CC)(CC)S(=O)(=O)O.
What is the InChIKey of diethyl-propyl-sulfoazanium?
The InChIKey is SUKKGSNFLVQBAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO3S/c1-4-7-8(5-2,6-3)12(9,10)11/h4-7H2,1-3H3/p+1.
What are the key properties of diethyl-propyl-sulfoazanium?
diethyl-propyl-sulfoazanium has a molecular weight of 196.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-propyl-sulfoazanium is sourced from PubChem (CID 87227136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).