butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride

C10H22ClNO2 — CID 88595496

IUPACbutanoate;trimethyl(prop-2-enyl)azanium;hydrochloride
SMILESC=CC[N+](C)(C)C.CCCC(=O)[O-].Cl
InChIInChI=1S/C6H14N.C4H8O2.ClH/c1-5-6-7(2,3)4;1-2-3-4(5)6;/h5H,1,6H2,2-4H3;2-3H2,1H3,(H,5,6);1H/q+1;;/p-1
InChIKeyGLHFSNBKWSRIKJ-UHFFFAOYSA-M
MW223.74 g/mol
LogP0.84
Rot. Bonds4

About butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride

butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride (PubChem CID 88595496) has the molecular formula C10H22ClNO2 and a molecular weight of 223.74 g/mol. Its IUPAC name is butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride.

Molecular Properties

Compound Namebutanoate;trimethyl(prop-2-enyl)azanium;hydrochloride
PubChem CID88595496
Molecular FormulaC10H22ClNO2
Molecular Weight223.74 g/mol
Exact Mass223.13
IUPAC Namebutanoate;trimethyl(prop-2-enyl)azanium;hydrochloride
SMILESC=CC[N+](C)(C)C.CCCC(=O)[O-].Cl
InChIInChI=1S/C6H14N.C4H8O2.ClH/c1-5-6-7(2,3)4;1-2-3-4(5)6;/h5H,1,6H2,2-4H3;2-3H2,1H3,(H,5,6);1H/q+1;;/p-1
InChIKeyGLHFSNBKWSRIKJ-UHFFFAOYSA-M
XLogP0.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.74
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride?
The IUPAC name of butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride (CID 88595496) is butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride.
What is the SMILES notation for butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride?
The canonical SMILES for butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride is C=CC[N+](C)(C)C.CCCC(=O)[O-].Cl.
What is the InChIKey of butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride?
The InChIKey is GLHFSNBKWSRIKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N.C4H8O2.ClH/c1-5-6-7(2,3)4;1-2-3-4(5)6;/h5H,1,6H2,2-4H3;2-3H2,1H3,(H,5,6);1H/q+1;;/p-1.
What are the key properties of butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride?
butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride has a molecular weight of 223.74 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;trimethyl(prop-2-enyl)azanium;hydrochloride is sourced from PubChem (CID 88595496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).