bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate

C13H32N2O5S — CID 141188246

IUPACbis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate
SMILESCCC=C(C)C(=O)[O-].CCCS(=O)(=O)[O-].C[NH2+]C.C[NH2+]C
InChIInChI=1S/C6H10O2.C3H8O3S.2C2H7N/c1-3-4-5(2)6(7)8;1-2-3-7(4,5)6;2*1-3-2/h4H,3H2,1-2H3,(H,7,8);2-3H2,1H3,(H,4,5,6);2*3H,1-2H3
InChIKeyGYYDPOXFZHUZRO-UHFFFAOYSA-N
MW328.48 g/mol
LogP-2.35
Rot. Bonds4

About bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate

bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate (PubChem CID 141188246) has the molecular formula C13H32N2O5S and a molecular weight of 328.48 g/mol. Its IUPAC name is bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate.

Molecular Properties

Compound Namebis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate
PubChem CID141188246
Molecular FormulaC13H32N2O5S
Molecular Weight328.48 g/mol
Exact Mass328.20
IUPAC Namebis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate
SMILESCCC=C(C)C(=O)[O-].CCCS(=O)(=O)[O-].C[NH2+]C.C[NH2+]C
InChIInChI=1S/C6H10O2.C3H8O3S.2C2H7N/c1-3-4-5(2)6(7)8;1-2-3-7(4,5)6;2*1-3-2/h4H,3H2,1-2H3,(H,7,8);2-3H2,1H3,(H,4,5,6);2*3H,1-2H3
InChIKeyGYYDPOXFZHUZRO-UHFFFAOYSA-N
XLogP-2.35
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate?
The IUPAC name of bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate (CID 141188246) is bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate.
What is the SMILES notation for bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate?
The canonical SMILES for bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate is CCC=C(C)C(=O)[O-].CCCS(=O)(=O)[O-].C[NH2+]C.C[NH2+]C.
What is the InChIKey of bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate?
The InChIKey is GYYDPOXFZHUZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H8O3S.2C2H7N/c1-3-4-5(2)6(7)8;1-2-3-7(4,5)6;2*1-3-2/h4H,3H2,1-2H3,(H,7,8);2-3H2,1H3,(H,4,5,6);2*3H,1-2H3.
What are the key properties of bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate?
bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate has a molecular weight of 328.48 g/mol, XLogP of -2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethylazanium);2-methylpent-2-enoate;propane-1-sulfonate is sourced from PubChem (CID 141188246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).