di(propan-2-yl)azanium;methanesulfonate

C7H19NO3S — CID 138491359

IUPACdi(propan-2-yl)azanium;methanesulfonate
SMILESCC(C)[NH2+]C(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.CH4O3S/c1-5(2)7-6(3)4;1-5(2,3)4/h5-7H,1-4H3;1H3,(H,2,3,4)
InChIKeyIIHXUZVBTKQLCN-UHFFFAOYSA-N
MW197.30 g/mol
LogP-0.47
Rot. Bonds2

About di(propan-2-yl)azanium;methanesulfonate

di(propan-2-yl)azanium;methanesulfonate (PubChem CID 138491359) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is di(propan-2-yl)azanium;methanesulfonate.

Molecular Properties

Compound Namedi(propan-2-yl)azanium;methanesulfonate
PubChem CID138491359
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC Namedi(propan-2-yl)azanium;methanesulfonate
SMILESCC(C)[NH2+]C(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C6H15N.CH4O3S/c1-5(2)7-6(3)4;1-5(2,3)4/h5-7H,1-4H3;1H3,(H,2,3,4)
InChIKeyIIHXUZVBTKQLCN-UHFFFAOYSA-N
XLogP-0.47
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 13718130
Triethylammonium methanesulfonate
CID 21868126
N-isopropylaminomethane-sulfonic acid
CID 12731396
Diethylammonium mesylate
CID 87641845
Ethyl(diisopropyl)ammonium methane sulfonate
CID 87771316
N,N-diethyl-N-methylammonium methane sulfonate
CID 90308675
Tripropylammonium mesylate
CID 171393722
3-[[(2R)-butan-2-yl]amino]propane-1-sulfonic acid
CID 11976754
3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid
CID 11976819
Butyl(methyl)azanium;methanesulfonate
CID 20367599
N-(2-ethylsulfonylethyl)propan-2-amine
CID 21034305
N-[2-(propan-2-ylamino)ethyl]methanesulfonamide
CID 40605753

Frequently Asked Questions

What is the IUPAC name of di(propan-2-yl)azanium;methanesulfonate?
The IUPAC name of di(propan-2-yl)azanium;methanesulfonate (CID 138491359) is di(propan-2-yl)azanium;methanesulfonate.
What is the SMILES notation for di(propan-2-yl)azanium;methanesulfonate?
The canonical SMILES for di(propan-2-yl)azanium;methanesulfonate is CC(C)[NH2+]C(C)C.CS(=O)(=O)[O-].
What is the InChIKey of di(propan-2-yl)azanium;methanesulfonate?
The InChIKey is IIHXUZVBTKQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CH4O3S/c1-5(2)7-6(3)4;1-5(2,3)4/h5-7H,1-4H3;1H3,(H,2,3,4).
What are the key properties of di(propan-2-yl)azanium;methanesulfonate?
di(propan-2-yl)azanium;methanesulfonate has a molecular weight of 197.30 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)azanium;methanesulfonate is sourced from PubChem (CID 138491359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).