2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium

C9H19N2O2+ — CID 123907955

IUPAC2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium
SMILES[H]/N=C/C(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C9H19N2O2/c1-8(7-10)9(12)13-6-5-11(2,3)4/h7-8,10H,5-6H2,1-4H3/q+1/b10-7+
InChIKeyUVCSCGHNIRKWPF-JXMROGBWSA-N
MW187.26 g/mol
LogP0.52
Rot. Bonds5

About 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium

2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium (PubChem CID 123907955) has the molecular formula C9H19N2O2+ and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium
PubChem CID123907955
Molecular FormulaC9H19N2O2+
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Name2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium
SMILES[H]/N=C/C(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C9H19N2O2/c1-8(7-10)9(12)13-6-5-11(2,3)4/h7-8,10H,5-6H2,1-4H3/q+1/b10-7+
InChIKeyUVCSCGHNIRKWPF-JXMROGBWSA-N
XLogP0.52
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(Dimethylamino)ethyl 3-imino-2-methylpropanoate
CID 57281202
2-[(3-Imino-2-methylpropylidene)amino]ethyl acetate
CID 123303702
2,2-Dimethylpropanimidate;2-(2,2-dimethylpropanoyloxy)ethyl-trimethylazanium;hydrochloride
CID 178255499

Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium (CID 123907955) is 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium is [H]/N=C/C(C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium?
The InChIKey is UVCSCGHNIRKWPF-JXMROGBWSA-N. The full InChI is InChI=1S/C9H19N2O2/c1-8(7-10)9(12)13-6-5-11(2,3)4/h7-8,10H,5-6H2,1-4H3/q+1/b10-7+.
What are the key properties of 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium?
2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium has a molecular weight of 187.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-2-methylpropanoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 123907955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).