3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate

C14H27NO5S — CID 118143563

IUPAC3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)OCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H27NO5S/c1-4-14(16)20-12-8-6-5-7-10-15(2,3)11-9-13-21(17,18)19/h4H,1,5-13H2,2-3H3
InChIKeyOXSDUIJOWFCGLW-UHFFFAOYSA-N
MW321.44 g/mol
LogP1.29
Rot. Bonds12

About 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate

3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate (PubChem CID 118143563) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
PubChem CID118143563
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)OCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H27NO5S/c1-4-14(16)20-12-8-6-5-7-10-15(2,3)11-9-13-21(17,18)19/h4H,1,5-13H2,2-3H3
InChIKeyOXSDUIJOWFCGLW-UHFFFAOYSA-N
XLogP1.29
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
CID 134346676
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 156509263
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate (CID 118143563) is 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate is C=CC(=O)OCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate?
The InChIKey is OXSDUIJOWFCGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-4-14(16)20-12-8-6-5-7-10-15(2,3)11-9-13-21(17,18)19/h4H,1,5-13H2,2-3H3.
What are the key properties of 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate?
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate has a molecular weight of 321.44 g/mol, XLogP of 1.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 118143563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).