3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate

C11H21NO6S — CID 156509263

IUPAC3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC=CC(=O)OCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C11H21NO6S/c1-4-11(14)18-7-5-6-12(2,3)8-10(13)9-19(15,16)17/h4,10,13H,1,5-9H2,2-3H3
InChIKeyWIQQVMUQGGCFFM-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.91
Rot. Bonds9

About 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 156509263) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID156509263
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC=CC(=O)OCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C11H21NO6S/c1-4-11(14)18-7-5-6-12(2,3)8-10(13)9-19(15,16)17/h4,10,13H,1,5-9H2,2-3H3
InChIKeyWIQQVMUQGGCFFM-UHFFFAOYSA-N
XLogP-0.91
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
CID 57154510
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate (CID 156509263) is 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate is C=CC(=O)OCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is WIQQVMUQGGCFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-4-11(14)18-7-5-6-12(2,3)8-10(13)9-19(15,16)17/h4,10,13H,1,5-9H2,2-3H3.
What are the key properties of 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 295.36 g/mol, XLogP of -0.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 156509263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).