bis(tetrahexylazanium);chloride;hydroxide

C48H105ClN2O — CID 177250603

IUPACbis(tetrahexylazanium);chloride;hydroxide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[OH-]
InChIInChI=1S/2C24H52N.ClH.H2O/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;/h2*5-24H2,1-4H3;1H;1H2/q2*+1;;/p-2
InChIKeyNZBKTORGRBCOSM-UHFFFAOYSA-L
MW761.83 g/mol
LogP13.08
Rot. Bonds40

About bis(tetrahexylazanium);chloride;hydroxide

bis(tetrahexylazanium);chloride;hydroxide (PubChem CID 177250603) has the molecular formula C48H105ClN2O and a molecular weight of 761.83 g/mol. Its IUPAC name is bis(tetrahexylazanium);chloride;hydroxide.

Molecular Properties

Compound Namebis(tetrahexylazanium);chloride;hydroxide
PubChem CID177250603
Molecular FormulaC48H105ClN2O
Molecular Weight761.83 g/mol
Exact Mass760.79
IUPAC Namebis(tetrahexylazanium);chloride;hydroxide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[OH-]
InChIInChI=1S/2C24H52N.ClH.H2O/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;/h2*5-24H2,1-4H3;1H;1H2/q2*+1;;/p-2
InChIKeyNZBKTORGRBCOSM-UHFFFAOYSA-L
XLogP13.08
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.83
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis(tetrahexylazanium);chloride;hydroxide 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

diheptyl(dioctyl)azanium chloride
CID 87777237
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
tetradodecylazanium chloride
CID 14029864
tetraoctylazanium hydroxide
CID 10994503
tetra(undecyl)azanium chloride
CID 86229497
dibutyl(dihexadecyl)azanium chloride
CID 87778770
silicon(4+);tetrahexadecylazanium;tetrachloride
CID 21141680
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
hexadecyl(trihexyl)azanium
CID 19021069
decyl-tri(undecyl)azanium
CID 87810629
trihexyl(nonyl)azanium
CID 87777679
tri(heptadecyl)-octylazanium
CID 87809516

Frequently Asked Questions

What is the IUPAC name of bis(tetrahexylazanium);chloride;hydroxide?
The IUPAC name of bis(tetrahexylazanium);chloride;hydroxide (CID 177250603) is bis(tetrahexylazanium);chloride;hydroxide.
What is the SMILES notation for bis(tetrahexylazanium);chloride;hydroxide?
The canonical SMILES for bis(tetrahexylazanium);chloride;hydroxide is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[OH-].
What is the InChIKey of bis(tetrahexylazanium);chloride;hydroxide?
The InChIKey is NZBKTORGRBCOSM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H52N.ClH.H2O/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;/h2*5-24H2,1-4H3;1H;1H2/q2*+1;;/p-2.
What are the key properties of bis(tetrahexylazanium);chloride;hydroxide?
bis(tetrahexylazanium);chloride;hydroxide has a molecular weight of 761.83 g/mol, XLogP of 13.08, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetrahexylazanium);chloride;hydroxide is sourced from PubChem (CID 177250603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).