2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate

C12H24N2O4S — CID 138394520

IUPAC2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-6-8-14(3,4)9-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18)
InChIKeyUIAFVUMFKUZIET-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.08
Rot. Bonds9

About 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate

2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate (PubChem CID 138394520) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate
PubChem CID138394520
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate
SMILESC=C(C)C(=O)NCCCC[N+](C)(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-6-8-14(3,4)9-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18)
InChIKeyUIAFVUMFKUZIET-UHFFFAOYSA-N
XLogP0.08
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate?
The IUPAC name of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate (CID 138394520) is 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate is C=C(C)C(=O)NCCCC[N+](C)(C)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate?
The InChIKey is UIAFVUMFKUZIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-6-8-14(3,4)9-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18).
What are the key properties of 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate?
2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate has a molecular weight of 292.40 g/mol, XLogP of 0.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[4-(2-methylprop-2-enoylamino)butyl]azaniumyl]ethanesulfonate is sourced from PubChem (CID 138394520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).