dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate

C11H23NO5S — CID 141092378

IUPACdimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)[O-].C[NH+](C)CCCS(=O)(=O)O
InChIInChI=1S/C6H10O2.C5H13NO3S/c1-3-4-5(2)6(7)8;1-6(2)4-3-5-10(7,8)9/h4H,3H2,1-2H3,(H,7,8);3-5H2,1-2H3,(H,7,8,9)
InChIKeyLRNSVDIXRHRQAK-UHFFFAOYSA-N
MW281.37 g/mol
LogP-1.50
Rot. Bonds6

About dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate

dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate (PubChem CID 141092378) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate.

Molecular Properties

Compound Namedimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
PubChem CID141092378
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Namedimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)[O-].C[NH+](C)CCCS(=O)(=O)O
InChIInChI=1S/C6H10O2.C5H13NO3S/c1-3-4-5(2)6(7)8;1-6(2)4-3-5-10(7,8)9/h4H,3H2,1-2H3,(H,7,8);3-5H2,1-2H3,(H,7,8,9)
InChIKeyLRNSVDIXRHRQAK-UHFFFAOYSA-N
XLogP-1.50
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
The IUPAC name of dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate (CID 141092378) is dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate.
What is the SMILES notation for dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
The canonical SMILES for dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate is CCC=C(C)C(=O)[O-].C[NH+](C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
The InChIKey is LRNSVDIXRHRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H13NO3S/c1-3-4-5(2)6(7)8;1-6(2)4-3-5-10(7,8)9/h4H,3H2,1-2H3,(H,7,8);3-5H2,1-2H3,(H,7,8,9).
What are the key properties of dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate has a molecular weight of 281.37 g/mol, XLogP of -1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate is sourced from PubChem (CID 141092378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).