bis(hydroxymethyl)-methyl-propylazanium

C6H16NO2+ — CID 174797538

IUPACbis(hydroxymethyl)-methyl-propylazanium
SMILESCCC[N+](C)(CO)CO
InChIInChI=1S/C6H16NO2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3/q+1
InChIKeyCVROMYTWITYYSY-UHFFFAOYSA-N
MW134.20 g/mol
LogP-0.26
Rot. Bonds4

About bis(hydroxymethyl)-methyl-propylazanium

bis(hydroxymethyl)-methyl-propylazanium (PubChem CID 174797538) has the molecular formula C6H16NO2+ and a molecular weight of 134.20 g/mol. Its IUPAC name is bis(hydroxymethyl)-methyl-propylazanium.

Molecular Properties

Compound Namebis(hydroxymethyl)-methyl-propylazanium
PubChem CID174797538
Molecular FormulaC6H16NO2+
Molecular Weight134.20 g/mol
Exact Mass134.12
IUPAC Namebis(hydroxymethyl)-methyl-propylazanium
SMILESCCC[N+](C)(CO)CO
InChIInChI=1S/C6H16NO2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3/q+1
InChIKeyCVROMYTWITYYSY-UHFFFAOYSA-N
XLogP-0.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(hydroxymethyl)-methyl-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
CID 159063844
formic acid;2-hydroxyethyl-methyl-dipropylazanium
CID 88813564
hydroxymethyl(tripropyl)azanium
CID 54406855
dibutyl-(hydroxymethyl)-methylazanium bromide
CID 139956542
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
hexyl-(hydroxymethyl)-methyl-pentylazanium iodide
CID 139955759
2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
CID 134553320
ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992
bromomethyl-ethyl-methyl-propylazanium
CID 123781135
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
decyl-methyl-dipropylazanium bromide
CID 127262908

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl)-methyl-propylazanium?
The IUPAC name of bis(hydroxymethyl)-methyl-propylazanium (CID 174797538) is bis(hydroxymethyl)-methyl-propylazanium.
What is the SMILES notation for bis(hydroxymethyl)-methyl-propylazanium?
The canonical SMILES for bis(hydroxymethyl)-methyl-propylazanium is CCC[N+](C)(CO)CO.
What is the InChIKey of bis(hydroxymethyl)-methyl-propylazanium?
The InChIKey is CVROMYTWITYYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NO2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3/q+1.
What are the key properties of bis(hydroxymethyl)-methyl-propylazanium?
bis(hydroxymethyl)-methyl-propylazanium has a molecular weight of 134.20 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl)-methyl-propylazanium is sourced from PubChem (CID 174797538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).