diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide

C46H86N2O2 — CID 21316097

IUPACdiethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
SMILESCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.CCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[OH-].[OH-]
InChIInChI=1S/C24H44N.C22H40N.2H2O/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-25(5-2,6-3)24-21-18-17-19-22-24;1-4-5-6-7-8-9-10-11-12-13-14-18-21-23(2,3)22-19-16-15-17-20-22;;/h17-19,21-22H,4-16,20,23H2,1-3H3;15-17,19-20H,4-14,18,21H2,1-3H3;2*1H2/q2*+1;;/p-2
InChIKeySCHGEBIJQNDNSW-UHFFFAOYSA-L
MW699.21 g/mol
LogP14.34
Rot. Bonds30

About diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide

diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide (PubChem CID 21316097) has the molecular formula C46H86N2O2 and a molecular weight of 699.21 g/mol. Its IUPAC name is diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide.

Molecular Properties

Compound Namediethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
PubChem CID21316097
Molecular FormulaC46H86N2O2
Molecular Weight699.21 g/mol
Exact Mass698.67
IUPAC Namediethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
SMILESCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.CCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[OH-].[OH-]
InChIInChI=1S/C24H44N.C22H40N.2H2O/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-25(5-2,6-3)24-21-18-17-19-22-24;1-4-5-6-7-8-9-10-11-12-13-14-18-21-23(2,3)22-19-16-15-17-20-22;;/h17-19,21-22H,4-16,20,23H2,1-3H3;15-17,19-20H,4-14,18,21H2,1-3H3;2*1H2/q2*+1;;/p-2
InChIKeySCHGEBIJQNDNSW-UHFFFAOYSA-L
XLogP14.34
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.21
LogP ≤ 514.34
H-Bond Donors ≤ 50
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'}

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Related Compounds

dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-icosyl-phenylazanium bromide
CID 163210919
dimethyl-octyl-phenylazanium
CID 54404840
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
dimethyl-octadec-9-enyl-phenylazanium
CID 123303773
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
CID 101113439
dimethyl-octadecyl-(4-phenoxyphenyl)azanium
CID 118035898

Frequently Asked Questions

What is the IUPAC name of diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide?
The IUPAC name of diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide (CID 21316097) is diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide.
What is the SMILES notation for diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide?
The canonical SMILES for diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide is CCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.CCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[OH-].[OH-].
What is the InChIKey of diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide?
The InChIKey is SCHGEBIJQNDNSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H44N.C22H40N.2H2O/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-25(5-2,6-3)24-21-18-17-19-22-24;1-4-5-6-7-8-9-10-11-12-13-14-18-21-23(2,3)22-19-16-15-17-20-22;;/h17-19,21-22H,4-16,20,23H2,1-3H3;15-17,19-20H,4-14,18,21H2,1-3H3;2*1H2/q2*+1;;/p-2.
What are the key properties of diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide?
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide has a molecular weight of 699.21 g/mol, XLogP of 14.34, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide is sourced from PubChem (CID 21316097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).