3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate

C11H22N2O4S — CID 134346705

IUPAC3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
SMILESC=C(C)C(=O)NC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-9(2)11(14)12-8-13(4,5)10(3)6-7-18(15,16)17/h10H,1,6-8H2,2-5H3,(H-,12,14,15,16,17)
InChIKeyRVRONQZBZMBQJR-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.04
Rot. Bonds7

About 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate

3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate (PubChem CID 134346705) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
PubChem CID134346705
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
SMILESC=C(C)C(=O)NC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-9(2)11(14)12-8-13(4,5)10(3)6-7-18(15,16)17/h10H,1,6-8H2,2-5H3,(H-,12,14,15,16,17)
InChIKeyRVRONQZBZMBQJR-UHFFFAOYSA-N
XLogP0.04
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.04
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

3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 138705740
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
CID 134346480
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
dimethyl-[4-(2-methylprop-2-enoylamino)butan-2-yl]-(4-silylbutyl)azanium
CID 123631288
3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 21393072
[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane
CID 160738294
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate (CID 134346705) is 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate is C=C(C)C(=O)NC[N+](C)(C)C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate?
The InChIKey is RVRONQZBZMBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9(2)11(14)12-8-13(4,5)10(3)6-7-18(15,16)17/h10H,1,6-8H2,2-5H3,(H-,12,14,15,16,17).
What are the key properties of 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate?
3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate has a molecular weight of 278.37 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 134346705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).