3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate

C10H21NO4S — CID 58196107

IUPAC3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate
SMILESCCC(=O)CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S/c1-4-10(12)6-8-11(2,3)7-5-9-16(13,14)15/h4-9H2,1-3H3
InChIKeyDQBZMGYJQHITEB-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.37
Rot. Bonds8

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

3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate (PubChem CID 58196107) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate
PubChem CID58196107
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate
SMILESCCC(=O)CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S/c1-4-10(12)6-8-11(2,3)7-5-9-16(13,14)15/h4-9H2,1-3H3
InChIKeyDQBZMGYJQHITEB-UHFFFAOYSA-N
XLogP0.37
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate (CID 58196107) is 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate is CCC(=O)CC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate?
The InChIKey is DQBZMGYJQHITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-4-10(12)6-8-11(2,3)7-5-9-16(13,14)15/h4-9H2,1-3H3.
What are the key properties of 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate has a molecular weight of 251.35 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(3-oxopentyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 58196107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).