dimethyl-propyl-sulfoazanium

C5H14NO3S+ — CID 12914631

IUPACdimethyl-propyl-sulfoazanium
SMILESCCC[N+](C)(C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4-5-6(2,3)10(7,8)9/h4-5H2,1-3H3/p+1
InChIKeyVYWNNMWQUFDSLD-UHFFFAOYSA-O
MW168.24 g/mol
LogP0.28
Rot. Bonds3

About dimethyl-propyl-sulfoazanium

dimethyl-propyl-sulfoazanium (PubChem CID 12914631) has the molecular formula C5H14NO3S+ and a molecular weight of 168.24 g/mol. Its IUPAC name is dimethyl-propyl-sulfoazanium.

Molecular Properties

Compound Namedimethyl-propyl-sulfoazanium
PubChem CID12914631
Molecular FormulaC5H14NO3S+
Molecular Weight168.24 g/mol
Exact Mass168.07
IUPAC Namedimethyl-propyl-sulfoazanium
SMILESCCC[N+](C)(C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4-5-6(2,3)10(7,8)9/h4-5H2,1-3H3/p+1
InChIKeyVYWNNMWQUFDSLD-UHFFFAOYSA-O
XLogP0.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.28
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 dimethyl-propyl-sulfoazanium?
The IUPAC name of dimethyl-propyl-sulfoazanium (CID 12914631) is dimethyl-propyl-sulfoazanium.
What is the SMILES notation for dimethyl-propyl-sulfoazanium?
The canonical SMILES for dimethyl-propyl-sulfoazanium is CCC[N+](C)(C)S(=O)(=O)O.
What is the InChIKey of dimethyl-propyl-sulfoazanium?
The InChIKey is VYWNNMWQUFDSLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13NO3S/c1-4-5-6(2,3)10(7,8)9/h4-5H2,1-3H3/p+1.
What are the key properties of dimethyl-propyl-sulfoazanium?
dimethyl-propyl-sulfoazanium has a molecular weight of 168.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-propyl-sulfoazanium is sourced from PubChem (CID 12914631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).