benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide

C21H49N3O4 — CID 174797972

IUPACbenzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide
SMILESCC[N+](C)(C)CC.C[N+](C)(C)CCO.C[N+](C)(C)Cc1ccccc1.[OH-].[OH-].[OH-]
InChIInChI=1S/C10H16N.C6H16N.C5H14NO.3H2O/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-7(3,4)6-2;1-6(2,3)4-5-7;;;/h4-8H,9H2,1-3H3;5-6H2,1-4H3;7H,4-5H2,1-3H3;3*1H2/q3*+1;;;/p-3
InChIKeyQJRAZCOHUQTVOS-UHFFFAOYSA-K
MW407.64 g/mol
LogP2.15
Rot. Bonds6

About benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide

benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide (PubChem CID 174797972) has the molecular formula C21H49N3O4 and a molecular weight of 407.64 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide
PubChem CID174797972
Molecular FormulaC21H49N3O4
Molecular Weight407.64 g/mol
Exact Mass407.37
IUPAC Namebenzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide
SMILESCC[N+](C)(C)CC.C[N+](C)(C)CCO.C[N+](C)(C)Cc1ccccc1.[OH-].[OH-].[OH-]
InChIInChI=1S/C10H16N.C6H16N.C5H14NO.3H2O/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-7(3,4)6-2;1-6(2,3)4-5-7;;;/h4-8H,9H2,1-3H3;5-6H2,1-4H3;7H,4-5H2,1-3H3;3*1H2/q3*+1;;;/p-3
InChIKeyQJRAZCOHUQTVOS-UHFFFAOYSA-K
XLogP2.15
TPSA110.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide 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

benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
CID 87882196
CID 87882196
benzyl-ethyl-dimethylazanium;methane
CID 169432077
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450
benzyl(trimethyl)azanium;propanoate
CID 87903949
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
2-hydroxyethyl(trimethyl)azanium;phenylphosphane
CID 174845713
benzyl(trimethyl)azanium;ethoxyethane
CID 88793118

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide?
The IUPAC name of benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide (CID 174797972) is benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide.
What is the SMILES notation for benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide?
The canonical SMILES for benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide is CC[N+](C)(C)CC.C[N+](C)(C)CCO.C[N+](C)(C)Cc1ccccc1.[OH-].[OH-].[OH-].
What is the InChIKey of benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide?
The InChIKey is QJRAZCOHUQTVOS-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N.C6H16N.C5H14NO.3H2O/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-7(3,4)6-2;1-6(2,3)4-5-7;;;/h4-8H,9H2,1-3H3;5-6H2,1-4H3;7H,4-5H2,1-3H3;3*1H2/q3*+1;;;/p-3.
What are the key properties of benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide?
benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide has a molecular weight of 407.64 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide is sourced from PubChem (CID 174797972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).