3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate

C11H22N2O4S — CID 87638392

IUPAC3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)N(C)CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-5-11(14)12(2)7-9-13(3,4)8-6-10-18(15,16)17/h5H,1,6-10H2,2-4H3
InChIKeyLYCAEVVSLPWRIJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.36
Rot. Bonds8

About 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate (PubChem CID 87638392) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate
PubChem CID87638392
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)N(C)CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O4S/c1-5-11(14)12(2)7-9-13(3,4)8-6-10-18(15,16)17/h5H,1,6-10H2,2-4H3
InChIKeyLYCAEVVSLPWRIJ-UHFFFAOYSA-N
XLogP-0.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate (CID 87638392) is 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate is C=CC(=O)N(C)CC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is LYCAEVVSLPWRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-5-11(14)12(2)7-9-13(3,4)8-6-10-18(15,16)17/h5H,1,6-10H2,2-4H3.
What are the key properties of 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 278.37 g/mol, XLogP of -0.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-[methyl(prop-2-enoyl)amino]ethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 87638392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).