azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate

C9H19NO6S — CID 141149083

IUPACazanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
SMILESC=CC(=O)OCCCC(C)(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C9H16O6S.H3N/c1-4-8(10)14-7-5-6-9(2,3)15-16(11,12)13;/h4H,1,5-7H2,2-3H3,(H,11,12,13);1H3
InChIKeyFTHAAPVKEHMFHG-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.13
Rot. Bonds7

About azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate

azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate (PubChem CID 141149083) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate.

Molecular Properties

Compound Nameazanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
PubChem CID141149083
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Nameazanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
SMILESC=CC(=O)OCCCC(C)(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C9H16O6S.H3N/c1-4-8(10)14-7-5-6-9(2,3)15-16(11,12)13;/h4H,1,5-7H2,2-3H3,(H,11,12,13);1H3
InChIKeyFTHAAPVKEHMFHG-UHFFFAOYSA-N
XLogP1.13
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.13
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
(2,3-dimethyl-5-prop-2-enoyloxypentan-2-yl) sulfate;ethylazanium
CID 166071250
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896

Frequently Asked Questions

What is the IUPAC name of azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate?
The IUPAC name of azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate (CID 141149083) is azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate.
What is the SMILES notation for azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate?
The canonical SMILES for azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate is C=CC(=O)OCCCC(C)(C)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate?
The InChIKey is FTHAAPVKEHMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S.H3N/c1-4-8(10)14-7-5-6-9(2,3)15-16(11,12)13;/h4H,1,5-7H2,2-3H3,(H,11,12,13);1H3.
What are the key properties of azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate?
azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate has a molecular weight of 269.32 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate is sourced from PubChem (CID 141149083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).