3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate

C13H25NO5S — CID 134346480

IUPAC3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
SMILESC=CC(=O)OC(C)CC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C13H25NO5S/c1-6-13(15)19-12(3)7-9-14(4,5)11(2)8-10-20(16,17)18/h6,11-12H,1,7-10H2,2-5H3
InChIKeyUGUANCGKGSTBMY-UHFFFAOYSA-N
MW307.41 g/mol
LogP0.89
Rot. Bonds9

About 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate

3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate (PubChem CID 134346480) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
PubChem CID134346480
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
SMILESC=CC(=O)OC(C)CC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C13H25NO5S/c1-6-13(15)19-12(3)7-9-14(4,5)11(2)8-10-20(16,17)18/h6,11-12H,1,7-10H2,2-5H3
InChIKeyUGUANCGKGSTBMY-UHFFFAOYSA-N
XLogP0.89
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate (CID 134346480) is 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate is C=CC(=O)OC(C)CC[N+](C)(C)C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate?
The InChIKey is UGUANCGKGSTBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-6-13(15)19-12(3)7-9-14(4,5)11(2)8-10-20(16,17)18/h6,11-12H,1,7-10H2,2-5H3.
What are the key properties of 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate?
3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate has a molecular weight of 307.41 g/mol, XLogP of 0.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 134346480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).