2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate

C11H22N2O4S — CID 118856655

IUPAC2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-10(2)11(14)12-6-5-7-13(3,4)8-9-18(15,16)17/h1,5-9H2,2-4H3,(H-,12,14,15,16,17)
InChIKeyRKRHIWGCASBILN-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.31
Rot. Bonds8

About 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate

2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate (PubChem CID 118856655) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
PubChem CID118856655
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-10(2)11(14)12-6-5-7-13(3,4)8-9-18(15,16)17/h1,5-9H2,2-4H3,(H-,12,14,15,16,17)
InChIKeyRKRHIWGCASBILN-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

8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate
CID 156769630
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
(2-carboxy-2-sulfoethyl)-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 121335182
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate?
The IUPAC name of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate (CID 118856655) is 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate is C=C(C)C(=O)NCCC[N+](C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate?
The InChIKey is RKRHIWGCASBILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-10(2)11(14)12-6-5-7-13(3,4)8-9-18(15,16)17/h1,5-9H2,2-4H3,(H-,12,14,15,16,17).
What are the key properties of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate?
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]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-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate is sourced from PubChem (CID 118856655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).