sulfuric acid;2,4,4-trimethylpentan-2-amine

C8H21NO4S — CID 87088849

IUPACsulfuric acid;2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)N.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-7(2,3)6-8(4,5)9;1-5(2,3)4/h6,9H2,1-5H3;(H2,1,2,3,4)
InChIKeyUBXMYQDGMQPIOM-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.51
Rot. Bonds1

About sulfuric acid;2,4,4-trimethylpentan-2-amine

sulfuric acid;2,4,4-trimethylpentan-2-amine (PubChem CID 87088849) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is sulfuric acid;2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound Namesulfuric acid;2,4,4-trimethylpentan-2-amine
PubChem CID87088849
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Namesulfuric acid;2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)N.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-7(2,3)6-8(4,5)9;1-5(2,3)4/h6,9H2,1-5H3;(H2,1,2,3,4)
InChIKeyUBXMYQDGMQPIOM-UHFFFAOYSA-N
XLogP1.51
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfuric acid;2,4,4-trimethylpentan-2-amine?
The IUPAC name of sulfuric acid;2,4,4-trimethylpentan-2-amine (CID 87088849) is sulfuric acid;2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for sulfuric acid;2,4,4-trimethylpentan-2-amine?
The canonical SMILES for sulfuric acid;2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)N.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;2,4,4-trimethylpentan-2-amine?
The InChIKey is UBXMYQDGMQPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.H2O4S/c1-7(2,3)6-8(4,5)9;1-5(2,3)4/h6,9H2,1-5H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;2,4,4-trimethylpentan-2-amine?
sulfuric acid;2,4,4-trimethylpentan-2-amine has a molecular weight of 227.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 87088849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).