(4-imino-3-oxobutyl)-trimethylazanium

C7H15N2O+ — CID 57068555

IUPAC(4-imino-3-oxobutyl)-trimethylazanium
SMILES[H]/N=C/C(=O)CC[N+](C)(C)C
InChIInChI=1S/C7H15N2O/c1-9(2,3)5-4-7(10)6-8/h6,8H,4-5H2,1-3H3/q+1/b8-6+
InChIKeyMMAMJJUYHIIHQB-SOFGYWHQSA-N
MW143.21 g/mol
LogP0.30
Rot. Bonds4

About (4-imino-3-oxobutyl)-trimethylazanium

(4-imino-3-oxobutyl)-trimethylazanium (PubChem CID 57068555) has the molecular formula C7H15N2O+ and a molecular weight of 143.21 g/mol. Its IUPAC name is (4-imino-3-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-imino-3-oxobutyl)-trimethylazanium
PubChem CID57068555
Molecular FormulaC7H15N2O+
Molecular Weight143.21 g/mol
Exact Mass143.12
IUPAC Name(4-imino-3-oxobutyl)-trimethylazanium
SMILES[H]/N=C/C(=O)CC[N+](C)(C)C
InChIInChI=1S/C7H15N2O/c1-9(2,3)5-4-7(10)6-8/h6,8H,4-5H2,1-3H3/q+1/b8-6+
InChIKeyMMAMJJUYHIIHQB-SOFGYWHQSA-N
XLogP0.30
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (4-imino-3-oxobutyl)-trimethylazanium?
The IUPAC name of (4-imino-3-oxobutyl)-trimethylazanium (CID 57068555) is (4-imino-3-oxobutyl)-trimethylazanium.
What is the SMILES notation for (4-imino-3-oxobutyl)-trimethylazanium?
The canonical SMILES for (4-imino-3-oxobutyl)-trimethylazanium is [H]/N=C/C(=O)CC[N+](C)(C)C.
What is the InChIKey of (4-imino-3-oxobutyl)-trimethylazanium?
The InChIKey is MMAMJJUYHIIHQB-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H15N2O/c1-9(2,3)5-4-7(10)6-8/h6,8H,4-5H2,1-3H3/q+1/b8-6+.
What are the key properties of (4-imino-3-oxobutyl)-trimethylazanium?
(4-imino-3-oxobutyl)-trimethylazanium has a molecular weight of 143.21 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imino-3-oxobutyl)-trimethylazanium is sourced from PubChem (CID 57068555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).