3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide

C6H16N2O3S — CID 58901237

IUPAC3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CCCNS(C)(=O)=O
InChIInChI=1S/C6H16N2O3S/c1-8(2,9)6-4-5-7-12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyHFWGDAAHMNYZPV-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.50
Rot. Bonds5

About 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide

3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide (PubChem CID 58901237) has the molecular formula C6H16N2O3S and a molecular weight of 196.27 g/mol. Its IUPAC name is 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide
PubChem CID58901237
Molecular FormulaC6H16N2O3S
Molecular Weight196.27 g/mol
Exact Mass196.09
IUPAC Name3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CCCNS(C)(=O)=O
InChIInChI=1S/C6H16N2O3S/c1-8(2,9)6-4-5-7-12(3,10)11/h7H,4-6H2,1-3H3
InChIKeyHFWGDAAHMNYZPV-UHFFFAOYSA-N
XLogP-0.50
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide (CID 58901237) is 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide is C[N+](C)([O-])CCCNS(C)(=O)=O.
What is the InChIKey of 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide?
The InChIKey is HFWGDAAHMNYZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O3S/c1-8(2,9)6-4-5-7-12(3,10)11/h7H,4-6H2,1-3H3.
What are the key properties of 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide?
3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide has a molecular weight of 196.27 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 58901237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).