carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane

C13H26N2O3+2 — CID 159154967

IUPACcarbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane
SMILESC.COCCN(CCO)Cc1cc[n+](O)cc1.[CH3+]
InChIInChI=1S/C11H19N2O3.CH4.CH3/c1-16-9-7-12(6-8-14)10-11-2-4-13(15)5-3-11;;/h2-5,14-15H,6-10H2,1H3;1H4;1H3/q+1;;+1
InChIKeyPVUFVZCMZVKHML-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.74
Rot. Bonds7

About carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane

carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane (PubChem CID 159154967) has the molecular formula C13H26N2O3+2 and a molecular weight of 258.36 g/mol. Its IUPAC name is carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane.

Molecular Properties

Compound Namecarbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane
PubChem CID159154967
Molecular FormulaC13H26N2O3+2
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namecarbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane
SMILESC.COCCN(CCO)Cc1cc[n+](O)cc1.[CH3+]
InChIInChI=1S/C11H19N2O3.CH4.CH3/c1-16-9-7-12(6-8-14)10-11-2-4-13(15)5-3-11;;/h2-5,14-15H,6-10H2,1H3;1H4;1H3/q+1;;+1
InChIKeyPVUFVZCMZVKHML-UHFFFAOYSA-N
XLogP0.74
TPSA56.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane 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

2-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]ethanol
CID 111436382
[4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]phenyl]methanol
CID 112631210
N-[[4-(aminomethyl)phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 39149176
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]ethanol
CID 115613643
2-[2-methoxyethyl(naphthalen-1-ylmethyl)amino]ethanol
CID 111103161
2-[2-methoxyethyl-[(5-methoxythiophen-2-yl)methyl]amino]ethanol
CID 115882726
2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-(2-methoxyethyl)amino]ethanol
CID 113246452
2-[(6-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]ethanol
CID 115665477
2-[benzyl-[2-(2-methylphenoxy)ethyl]amino]ethanol
CID 60685253
methyl 3-[(4-ethylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78983733
N'-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)propane-1,3-diamine
CID 55170937
3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 84758632

Frequently Asked Questions

What is the IUPAC name of carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane?
The IUPAC name of carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane (CID 159154967) is carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane.
What is the SMILES notation for carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane?
The canonical SMILES for carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane is C.COCCN(CCO)Cc1cc[n+](O)cc1.[CH3+].
What is the InChIKey of carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane?
The InChIKey is PVUFVZCMZVKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O3.CH4.CH3/c1-16-9-7-12(6-8-14)10-11-2-4-13(15)5-3-11;;/h2-5,14-15H,6-10H2,1H3;1H4;1H3/q+1;;+1.
What are the key properties of carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane?
carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane has a molecular weight of 258.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;2-[(1-hydroxypyridin-1-ium-4-yl)methyl-(2-methoxyethyl)amino]ethanol;methane is sourced from PubChem (CID 159154967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).