2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate

C11H22N2O4S — CID 156769630

IUPAC2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate
SMILESCC=CC(=O)NCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-4-6-11(14)12-7-5-8-13(2,3)9-10-18(15,16)17/h4,6H,5,7-10H2,1-3H3,(H-,12,14,15,16,17)
InChIKeyRREUXJRPFFIQIW-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.31
Rot. Bonds8

About 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate

2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate (PubChem CID 156769630) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate
PubChem CID156769630
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate
SMILESCC=CC(=O)NCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-4-6-11(14)12-7-5-8-13(2,3)9-10-18(15,16)17/h4,6H,5,7-10H2,1-3H3,(H-,12,14,15,16,17)
InChIKeyRREUXJRPFFIQIW-UHFFFAOYSA-N
XLogP-0.31
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-propanaminium, n,n-dimethyl-n-(3-((2-methyl-1-oxo-2-propen-1-yl)amino)propyl)-3-sulfo-, inner salt
CID 78883
3-((3-Acrylamidopropyl)dimethylammonio)propane-1-sulfonate
CID 11173502
4-((3-Methacrylamidopropyl)dimethylammonio)butane-1-sulfonate
CID 86662543
[3-(Methacryloylamino)propyl]dimethyl(3-sulfopropyl)ammonium hydroxide inner salt, 96%
CID 78884
[3-(Methacryloylamino)propyl]dimethyl(3-sulfopropyl) ammonium hydroxide
CID 18615793
Dimethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium
CID 18793243
N,N-dimethyl(acrylamidopropyl)ammonium propanesulfonate
CID 87174130
Dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
CID 11173503
Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-sulfoethyl)azanium
CID 89906866
2-{Dimethyl[4-(2-methylprop-2-enamido)butyl]azaniumyl}ethane-1-sulfonate
CID 138394520
Dimethyl-[3-(prop-2-enoylamino)propyl]-(4-sulfobutyl)azanium
CID 18793246
Diethyl-[2-(prop-2-enoylamino)ethyl]-(3-sulfopropyl)azanium
CID 18793254

Frequently Asked Questions

What is the IUPAC name of 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate?
The IUPAC name of 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate (CID 156769630) is 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate?
The canonical SMILES for 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate is CC=CC(=O)NCCC[N+](C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate?
The InChIKey is RREUXJRPFFIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-4-6-11(14)12-7-5-8-13(2,3)9-10-18(15,16)17/h4,6H,5,7-10H2,1-3H3,(H-,12,14,15,16,17).
What are the key properties of 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate?
2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate has a molecular weight of 278.37 g/mol, XLogP of -0.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate is sourced from PubChem (CID 156769630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).