4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate

C11H23NO4S — CID 58196105

IUPAC4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate
SMILESCCC(=O)CC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C11H23NO4S/c1-4-11(13)7-9-12(2,3)8-5-6-10-17(14,15)16/h4-10H2,1-3H3
InChIKeyBPOHRJIDDQPETI-UHFFFAOYSA-N
MW265.37 g/mol
LogP0.76
Rot. Bonds9

About 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate

4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate (PubChem CID 58196105) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate
PubChem CID58196105
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate
SMILESCCC(=O)CC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C11H23NO4S/c1-4-11(13)7-9-12(2,3)8-5-6-10-17(14,15)16/h4-10H2,1-3H3
InChIKeyBPOHRJIDDQPETI-UHFFFAOYSA-N
XLogP0.76
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate (CID 58196105) is 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate is CCC(=O)CC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate?
The InChIKey is BPOHRJIDDQPETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-4-11(13)7-9-12(2,3)8-5-6-10-17(14,15)16/h4-10H2,1-3H3.
What are the key properties of 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate?
4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate has a molecular weight of 265.37 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(3-oxopentyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 58196105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).