1-(diethylamino)propan-2-one;sulfuric acid

C7H17NO5S — CID 87420843

IUPAC1-(diethylamino)propan-2-one;sulfuric acid
SMILESCCN(CC)CC(C)=O.O=S(=O)(O)O
InChIInChI=1S/C7H15NO.H2O4S/c1-4-8(5-2)6-7(3)9;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyWJVRGJFVLKYFTN-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.26
Rot. Bonds4

About 1-(diethylamino)propan-2-one;sulfuric acid

1-(diethylamino)propan-2-one;sulfuric acid (PubChem CID 87420843) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(diethylamino)propan-2-one;sulfuric acid.

Molecular Properties

Compound Name1-(diethylamino)propan-2-one;sulfuric acid
PubChem CID87420843
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name1-(diethylamino)propan-2-one;sulfuric acid
SMILESCCN(CC)CC(C)=O.O=S(=O)(O)O
InChIInChI=1S/C7H15NO.H2O4S/c1-4-8(5-2)6-7(3)9;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4)
InChIKeyWJVRGJFVLKYFTN-UHFFFAOYSA-N
XLogP0.26
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(diethylamino)propan-2-one;sulfuric acid?
The IUPAC name of 1-(diethylamino)propan-2-one;sulfuric acid (CID 87420843) is 1-(diethylamino)propan-2-one;sulfuric acid.
What is the SMILES notation for 1-(diethylamino)propan-2-one;sulfuric acid?
The canonical SMILES for 1-(diethylamino)propan-2-one;sulfuric acid is CCN(CC)CC(C)=O.O=S(=O)(O)O.
What is the InChIKey of 1-(diethylamino)propan-2-one;sulfuric acid?
The InChIKey is WJVRGJFVLKYFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.H2O4S/c1-4-8(5-2)6-7(3)9;1-5(2,3)4/h4-6H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 1-(diethylamino)propan-2-one;sulfuric acid?
1-(diethylamino)propan-2-one;sulfuric acid has a molecular weight of 227.28 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)propan-2-one;sulfuric acid is sourced from PubChem (CID 87420843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).