2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate

C10H21NO3 — CID 18699525

IUPAC2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate
SMILESC=C(C)C(=O)[O-].CC(O)C[N+](C)(C)C
InChIInChI=1S/C6H16NO.C4H6O2/c1-6(8)5-7(2,3)4;1-3(2)4(5)6/h6,8H,5H2,1-4H3;1H2,2H3,(H,5,6)/q+1;/p-1
InChIKeyJSUCXITZANSMPG-UHFFFAOYSA-M
MW203.28 g/mol
LogP-0.61
Rot. Bonds3

About 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate

2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate (PubChem CID 18699525) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate.

Molecular Properties

Compound Name2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate
PubChem CID18699525
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate
SMILESC=C(C)C(=O)[O-].CC(O)C[N+](C)(C)C
InChIInChI=1S/C6H16NO.C4H6O2/c1-6(8)5-7(2,3)4;1-3(2)4(5)6/h6,8H,5H2,1-4H3;1H2,2H3,(H,5,6)/q+1;/p-1
InChIKeyJSUCXITZANSMPG-UHFFFAOYSA-M
XLogP-0.61
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate?
The IUPAC name of 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate (CID 18699525) is 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate.
What is the SMILES notation for 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate?
The canonical SMILES for 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate is C=C(C)C(=O)[O-].CC(O)C[N+](C)(C)C.
What is the InChIKey of 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate?
The InChIKey is JSUCXITZANSMPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO.C4H6O2/c1-6(8)5-7(2,3)4;1-3(2)4(5)6/h6,8H,5H2,1-4H3;1H2,2H3,(H,5,6)/q+1;/p-1.
What are the key properties of 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate?
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate has a molecular weight of 203.28 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate is sourced from PubChem (CID 18699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).