dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide

C9H19NO5S — CID 87314245

IUPACdimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)C(=O)[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H17NO4S.H2O/c1-8(2)9(11)10(3,4)6-5-7-15(12,13)14;/h1,5-7H2,2-4H3;1H2
InChIKeyAYXOREKUXRUCOR-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.27
Rot. Bonds5

About dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide

dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide (PubChem CID 87314245) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide.

Molecular Properties

Compound Namedimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide
PubChem CID87314245
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Namedimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide
SMILESC=C(C)C(=O)[N+](C)(C)CCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C9H17NO4S.H2O/c1-8(2)9(11)10(3,4)6-5-7-15(12,13)14;/h1,5-7H2,2-4H3;1H2
InChIKeyAYXOREKUXRUCOR-UHFFFAOYSA-N
XLogP0.27
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
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 dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide?
The IUPAC name of dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide (CID 87314245) is dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide.
What is the SMILES notation for dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide?
The canonical SMILES for dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide is C=C(C)C(=O)[N+](C)(C)CCCS(=O)(=O)O.[OH-].
What is the InChIKey of dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide?
The InChIKey is AYXOREKUXRUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S.H2O/c1-8(2)9(11)10(3,4)6-5-7-15(12,13)14;/h1,5-7H2,2-4H3;1H2.
What are the key properties of dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide?
dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide has a molecular weight of 253.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylprop-2-enoyl)-(3-sulfopropyl)azanium hydroxide is sourced from PubChem (CID 87314245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).