but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium

C13H26NO5S+ — CID 175314619

IUPACbut-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
SMILESCC=CC(=O)OC[N+](CC)(CC)C(C)CCS(=O)(=O)O
InChIInChI=1S/C13H25NO5S/c1-5-8-13(15)19-11-14(6-2,7-3)12(4)9-10-20(16,17)18/h5,8,12H,6-7,9-11H2,1-4H3/p+1
InChIKeyYKIOSNCRHOBQSA-UHFFFAOYSA-O
MW308.42 g/mol
LogP1.59
Rot. Bonds9

About but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium

but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium (PubChem CID 175314619) has the molecular formula C13H26NO5S+ and a molecular weight of 308.42 g/mol. Its IUPAC name is but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium.

Molecular Properties

Compound Namebut-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
PubChem CID175314619
Molecular FormulaC13H26NO5S+
Molecular Weight308.42 g/mol
Exact Mass308.15
IUPAC Namebut-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
SMILESCC=CC(=O)OC[N+](CC)(CC)C(C)CCS(=O)(=O)O
InChIInChI=1S/C13H25NO5S/c1-5-8-13(15)19-11-14(6-2,7-3)12(4)9-10-20(16,17)18/h5,8,12H,6-7,9-11H2,1-4H3/p+1
InChIKeyYKIOSNCRHOBQSA-UHFFFAOYSA-O
XLogP1.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium
CID 134346580
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
magnesium;2-[2-(but-2-enoyloxymethyl)butanoyloxy]ethanesulfonic acid;hydride
CID 174803370
potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
CID 174802981
3-methylbutyl (Z)-but-2-enoate
CID 93481892
sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174802827
3-hydroxy-4-oxohept-5-ene-1-sulfonic acid
CID 173131410
sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457
1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
CID 141499150
ethyl (E)-but-2-enoate;methanamine
CID 88817268
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684

Frequently Asked Questions

What is the IUPAC name of but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium?
The IUPAC name of but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium (CID 175314619) is but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium.
What is the SMILES notation for but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium?
The canonical SMILES for but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium is CC=CC(=O)OC[N+](CC)(CC)C(C)CCS(=O)(=O)O.
What is the InChIKey of but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium?
The InChIKey is YKIOSNCRHOBQSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO5S/c1-5-8-13(15)19-11-14(6-2,7-3)12(4)9-10-20(16,17)18/h5,8,12H,6-7,9-11H2,1-4H3/p+1.
What are the key properties of but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium?
but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium has a molecular weight of 308.42 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium is sourced from PubChem (CID 175314619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).