trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium

C7H18NO3S+ — CID 158986858

IUPACtrimethyl-(2-methyl-1-sulfopropan-2-yl)azanium
SMILESCC(C)(CS(=O)(=O)O)[N+](C)(C)C
InChIInChI=1S/C7H17NO3S/c1-7(2,8(3,4)5)6-12(9,10)11/h6H2,1-5H3/p+1
InChIKeyQYODHQLFWUUBEL-UHFFFAOYSA-O
MW196.29 g/mol
LogP0.36
Rot. Bonds3

About trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium

trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium (PubChem CID 158986858) has the molecular formula C7H18NO3S+ and a molecular weight of 196.29 g/mol. Its IUPAC name is trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl-(2-methyl-1-sulfopropan-2-yl)azanium
PubChem CID158986858
Molecular FormulaC7H18NO3S+
Molecular Weight196.29 g/mol
Exact Mass196.10
IUPAC Nametrimethyl-(2-methyl-1-sulfopropan-2-yl)azanium
SMILESCC(C)(CS(=O)(=O)O)[N+](C)(C)C
InChIInChI=1S/C7H17NO3S/c1-7(2,8(3,4)5)6-12(9,10)11/h6H2,1-5H3/p+1
InChIKeyQYODHQLFWUUBEL-UHFFFAOYSA-O
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.36
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'}

Analyze trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
trimethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]azanium
CID 3097426
2-methoxy-2-methylpropane-1-sulfonic acid
CID 22636946
2-(diiodoamino)-2-methylpropane-1-sulfonic acid
CID 138539533
2-(dichloroamino)-2-methylpropane-1-sulfonic acid
CID 11708365
2-methyl-2-sulfinopropane-1,3-disulfonic acid
CID 88654802
4-amino-2,2-dimethylbutane-1-sulfonic acid
CID 155264167
2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid
CID 44814599
CID 172802604
CID 172802604
ethane-1,1,1,2-tetrasulfonic acid
CID 22184362
trimethyl(sulfomethyl)azanium
CID 10154147

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium?
The IUPAC name of trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium (CID 158986858) is trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium.
What is the SMILES notation for trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium?
The canonical SMILES for trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium is CC(C)(CS(=O)(=O)O)[N+](C)(C)C.
What is the InChIKey of trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium?
The InChIKey is QYODHQLFWUUBEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO3S/c1-7(2,8(3,4)5)6-12(9,10)11/h6H2,1-5H3/p+1.
What are the key properties of trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium?
trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium has a molecular weight of 196.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium is sourced from PubChem (CID 158986858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).