ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate

C9H23ClN2O2 — CID 175420693

IUPACethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate
SMILESC=C(C)C(N)=O.CC[N+](C)(C)C.O.[Cl-]
InChIInChI=1S/C5H14N.C4H7NO.ClH.H2O/c1-5-6(2,3)4;1-3(2)4(5)6;;/h5H2,1-4H3;1H2,2H3,(H2,5,6);1H;1H2/q+1;;;/p-1
InChIKeyJPNRMBBWEYAHSM-UHFFFAOYSA-M
MW226.75 g/mol
LogP-3.06
Rot. Bonds2

About ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate

ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate (PubChem CID 175420693) has the molecular formula C9H23ClN2O2 and a molecular weight of 226.75 g/mol. Its IUPAC name is ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate.

Molecular Properties

Compound Nameethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate
PubChem CID175420693
Molecular FormulaC9H23ClN2O2
Molecular Weight226.75 g/mol
Exact Mass226.14
IUPAC Nameethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate
SMILESC=C(C)C(N)=O.CC[N+](C)(C)C.O.[Cl-]
InChIInChI=1S/C5H14N.C4H7NO.ClH.H2O/c1-5-6(2,3)4;1-3(2)4(5)6;;/h5H2,1-4H3;1H2,2H3,(H2,5,6);1H;1H2/q+1;;;/p-1
InChIKeyJPNRMBBWEYAHSM-UHFFFAOYSA-M
XLogP-3.06
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

2-methylprop-2-enamide;hydrate
CID 88749193
2-methylprop-2-enamide;trimethyl(propyl)azanium;hydroxide
CID 23175266
2-methylprop-2-enamide;trimethyl(propyl)azanium;bromide
CID 172726865
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
CID 19069947
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
N-methylmethanamine;2-methylprop-2-enamide
CID 87110078
2-methylidenebutanoic acid;2-methylprop-2-enamide
CID 88685460
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
bis(2-methylprop-2-enamide);phosphoric acid
CID 87675275
sodium;2-methylprop-2-enamide;propane
CID 159451329
ethenol;2-methylprop-2-enamide
CID 87880771

Frequently Asked Questions

What is the IUPAC name of ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate?
The IUPAC name of ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate (CID 175420693) is ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate.
What is the SMILES notation for ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate?
The canonical SMILES for ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate is C=C(C)C(N)=O.CC[N+](C)(C)C.O.[Cl-].
What is the InChIKey of ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate?
The InChIKey is JPNRMBBWEYAHSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14N.C4H7NO.ClH.H2O/c1-5-6(2,3)4;1-3(2)4(5)6;;/h5H2,1-4H3;1H2,2H3,(H2,5,6);1H;1H2/q+1;;;/p-1.
What are the key properties of ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate?
ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate has a molecular weight of 226.75 g/mol, XLogP of -3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trimethyl)azanium;2-methylprop-2-enamide;chloride;hydrate is sourced from PubChem (CID 175420693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).