3,3-dimethylbutan-1-amine;methyl hydrogen sulfate

C7H19NO4S — CID 173231771

IUPAC3,3-dimethylbutan-1-amine;methyl hydrogen sulfate
SMILESCC(C)(C)CCN.COS(=O)(=O)O
InChIInChI=1S/C6H15N.CH4O4S/c1-6(2,3)4-5-7;1-5-6(2,3)4/h4-5,7H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDMRSWZDTLFRHSR-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.82
Rot. Bonds2

About 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate

3,3-dimethylbutan-1-amine;methyl hydrogen sulfate (PubChem CID 173231771) has the molecular formula C7H19NO4S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate.

Molecular Properties

Compound Name3,3-dimethylbutan-1-amine;methyl hydrogen sulfate
PubChem CID173231771
Molecular FormulaC7H19NO4S
Molecular Weight213.30 g/mol
Exact Mass213.10
IUPAC Name3,3-dimethylbutan-1-amine;methyl hydrogen sulfate
SMILESCC(C)(C)CCN.COS(=O)(=O)O
InChIInChI=1S/C6H15N.CH4O4S/c1-6(2,3)4-5-7;1-5-6(2,3)4/h4-5,7H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDMRSWZDTLFRHSR-UHFFFAOYSA-N
XLogP0.82
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate?
The IUPAC name of 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate (CID 173231771) is 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate.
What is the SMILES notation for 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate?
The canonical SMILES for 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate is CC(C)(C)CCN.COS(=O)(=O)O.
What is the InChIKey of 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate?
The InChIKey is DMRSWZDTLFRHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CH4O4S/c1-6(2,3)4-5-7;1-5-6(2,3)4/h4-5,7H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate?
3,3-dimethylbutan-1-amine;methyl hydrogen sulfate has a molecular weight of 213.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-1-amine;methyl hydrogen sulfate is sourced from PubChem (CID 173231771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).