methyl-oxo-(propylaminomethyl)azanium

C5H13N2O+ — CID 123154830

IUPACmethyl-oxo-(propylaminomethyl)azanium
SMILESCCCNC[N+](C)=O
InChIInChI=1S/C5H13N2O/c1-3-4-6-5-7(2)8/h6H,3-5H2,1-2H3/q+1
InChIKeyNUTDCLCZOVYVKE-UHFFFAOYSA-N
MW117.17 g/mol
LogP0.35
Rot. Bonds4

About methyl-oxo-(propylaminomethyl)azanium

methyl-oxo-(propylaminomethyl)azanium (PubChem CID 123154830) has the molecular formula C5H13N2O+ and a molecular weight of 117.17 g/mol. Its IUPAC name is methyl-oxo-(propylaminomethyl)azanium.

Molecular Properties

Compound Namemethyl-oxo-(propylaminomethyl)azanium
PubChem CID123154830
Molecular FormulaC5H13N2O+
Molecular Weight117.17 g/mol
Exact Mass117.10
IUPAC Namemethyl-oxo-(propylaminomethyl)azanium
SMILESCCCNC[N+](C)=O
InChIInChI=1S/C5H13N2O/c1-3-4-6-5-7(2)8/h6H,3-5H2,1-2H3/q+1
InChIKeyNUTDCLCZOVYVKE-UHFFFAOYSA-N
XLogP0.35
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-oxo-(propylaminomethyl)azanium?
The IUPAC name of methyl-oxo-(propylaminomethyl)azanium (CID 123154830) is methyl-oxo-(propylaminomethyl)azanium.
What is the SMILES notation for methyl-oxo-(propylaminomethyl)azanium?
The canonical SMILES for methyl-oxo-(propylaminomethyl)azanium is CCCNC[N+](C)=O.
What is the InChIKey of methyl-oxo-(propylaminomethyl)azanium?
The InChIKey is NUTDCLCZOVYVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N2O/c1-3-4-6-5-7(2)8/h6H,3-5H2,1-2H3/q+1.
What are the key properties of methyl-oxo-(propylaminomethyl)azanium?
methyl-oxo-(propylaminomethyl)azanium has a molecular weight of 117.17 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-(propylaminomethyl)azanium is sourced from PubChem (CID 123154830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).