dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate

C12H25NO5S — CID 141188250

IUPACdimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)[O-].C[NH+](C)CCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S.C6H10O2/c1-7(2)5-3-4-6-11(8,9)10;1-3-4-5(2)6(7)8/h3-6H2,1-2H3,(H,8,9,10);4H,3H2,1-2H3,(H,7,8)
InChIKeyAJZXYFWXUNVELK-UHFFFAOYSA-N
MW295.40 g/mol
LogP-1.11
Rot. Bonds7

About dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate

dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate (PubChem CID 141188250) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate.

Molecular Properties

Compound Namedimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate
PubChem CID141188250
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Namedimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)[O-].C[NH+](C)CCCCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S.C6H10O2/c1-7(2)5-3-4-6-11(8,9)10;1-3-4-5(2)6(7)8/h3-6H2,1-2H3,(H,8,9,10);4H,3H2,1-2H3,(H,7,8)
InChIKeyAJZXYFWXUNVELK-UHFFFAOYSA-N
XLogP-1.11
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate?
The IUPAC name of dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate (CID 141188250) is dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate.
What is the SMILES notation for dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate?
The canonical SMILES for dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate is CCC=C(C)C(=O)[O-].C[NH+](C)CCCCS(=O)(=O)O.
What is the InChIKey of dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate?
The InChIKey is AJZXYFWXUNVELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S.C6H10O2/c1-7(2)5-3-4-6-11(8,9)10;1-3-4-5(2)6(7)8/h3-6H2,1-2H3,(H,8,9,10);4H,3H2,1-2H3,(H,7,8).
What are the key properties of dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate?
dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate has a molecular weight of 295.40 g/mol, XLogP of -1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(4-sulfobutyl)azanium;2-methylpent-2-enoate is sourced from PubChem (CID 141188250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).