[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium

C12H31N3O+2 — CID 134449723

IUPAC[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
SMILESCNCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C12H31N3O/c1-13-8-7-9-15(5,6)11-12(16)10-14(2,3)4/h12-13,16H,7-11H2,1-6H3/q+2
InChIKeyWLTQQKCANICGDZ-UHFFFAOYSA-N
MW233.40 g/mol
LogP-0.26
Rot. Bonds8

About [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium

[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium (PubChem CID 134449723) has the molecular formula C12H31N3O+2 and a molecular weight of 233.40 g/mol. Its IUPAC name is [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
PubChem CID134449723
Molecular FormulaC12H31N3O+2
Molecular Weight233.40 g/mol
Exact Mass233.25
IUPAC Name[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
SMILESCNCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C12H31N3O/c1-13-8-7-9-15(5,6)11-12(16)10-14(2,3)4/h12-13,16H,7-11H2,1-6H3/q+2
InChIKeyWLTQQKCANICGDZ-UHFFFAOYSA-N
XLogP-0.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium (CID 134449723) is [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium is CNCCC[N+](C)(C)CC(O)C[N+](C)(C)C.
What is the InChIKey of [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is WLTQQKCANICGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H31N3O/c1-13-8-7-9-15(5,6)11-12(16)10-14(2,3)4/h12-13,16H,7-11H2,1-6H3/q+2.
What are the key properties of [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium?
[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 233.40 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 134449723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).