hydrogen sulfate;hydron;2-methylpropan-2-amine

C4H13NO4S — CID 173128071

IUPAChydrogen sulfate;hydron;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C4H11N.H2O4S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H2,1,2,3,4)
InChIKeyBGMXQLNMDVZYRF-UHFFFAOYSA-N
MW171.22 g/mol
LogP-0.14
Rot. Bonds

About hydrogen sulfate;hydron;2-methylpropan-2-amine

hydrogen sulfate;hydron;2-methylpropan-2-amine (PubChem CID 173128071) has the molecular formula C4H13NO4S and a molecular weight of 171.22 g/mol. Its IUPAC name is hydrogen sulfate;hydron;2-methylpropan-2-amine.

Molecular Properties

Compound Namehydrogen sulfate;hydron;2-methylpropan-2-amine
PubChem CID173128071
Molecular FormulaC4H13NO4S
Molecular Weight171.22 g/mol
Exact Mass171.06
IUPAC Namehydrogen sulfate;hydron;2-methylpropan-2-amine
SMILESCC(C)(C)N.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C4H11N.H2O4S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H2,1,2,3,4)
InChIKeyBGMXQLNMDVZYRF-UHFFFAOYSA-N
XLogP-0.14
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propanamine, 2-methyl-, sulfate (2:1)
CID 113173
t-Butylammonium hydrogen sulfate
CID 24996679
2-Methylpropan-2-amine;sulfuric acid
CID 10964978
Sulfamic acid, (1,1-dimethylethyl)-
CID 9815239
2-Methyl-2-(sulfinoamino)propane
CID 17939962
Sodium;tert-butylazanium;sulfate
CID 20088928
2-Methylbutan-2-ylsulfamic acid
CID 20323420
N-tert-butylsulfamate
CID 20446106
2-methylpropan-2-amine;sulfurothioic O-acid
CID 20510319
Tert-butylazanium;hydrogen sulfate;hydrate
CID 139938311
(Tert-butylamino) hydrogen sulfate
CID 140319356
Tert-butylsulfamic acid;hydrate
CID 144414808

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;hydron;2-methylpropan-2-amine?
The IUPAC name of hydrogen sulfate;hydron;2-methylpropan-2-amine (CID 173128071) is hydrogen sulfate;hydron;2-methylpropan-2-amine.
What is the SMILES notation for hydrogen sulfate;hydron;2-methylpropan-2-amine?
The canonical SMILES for hydrogen sulfate;hydron;2-methylpropan-2-amine is CC(C)(C)N.O=S(=O)([O-])O.[H+].
What is the InChIKey of hydrogen sulfate;hydron;2-methylpropan-2-amine?
The InChIKey is BGMXQLNMDVZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.H2O4S/c1-4(2,3)5;1-5(2,3)4/h5H2,1-3H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;hydron;2-methylpropan-2-amine?
hydrogen sulfate;hydron;2-methylpropan-2-amine has a molecular weight of 171.22 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;hydron;2-methylpropan-2-amine is sourced from PubChem (CID 173128071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).