dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium

C10H24NO3S+ — CID 20671753

IUPACdimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium
SMILESCC(C)CC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H23NO3S/c1-10(2)6-8-11(3,4)7-5-9-15(12,13)14/h10H,5-9H2,1-4H3/p+1
InChIKeyINISOJXSYACMFL-UHFFFAOYSA-O
MW238.37 g/mol
LogP1.39
Rot. Bonds7

About dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium

dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium (PubChem CID 20671753) has the molecular formula C10H24NO3S+ and a molecular weight of 238.37 g/mol. Its IUPAC name is dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium
PubChem CID20671753
Molecular FormulaC10H24NO3S+
Molecular Weight238.37 g/mol
Exact Mass238.15
IUPAC Namedimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium
SMILESCC(C)CC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C10H23NO3S/c1-10(2)6-8-11(3,4)7-5-9-15(12,13)14/h10H,5-9H2,1-4H3/p+1
InChIKeyINISOJXSYACMFL-UHFFFAOYSA-O
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.39
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-(3-methylbutyl)-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium (CID 20671753) is dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium is CC(C)CC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium?
The InChIKey is INISOJXSYACMFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H23NO3S/c1-10(2)6-8-11(3,4)7-5-9-15(12,13)14/h10H,5-9H2,1-4H3/p+1.
What are the key properties of dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium?
dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium has a molecular weight of 238.37 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-methylbutyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 20671753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).