diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride

C29H66Cl2N2O — CID 141398272

IUPACdiethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride
SMILESCCCCCCCCCCCCCCC(C)O[N+](C)(CC)CC.CCC[N+](C)(CC)CC.[Cl-].[Cl-]
InChIInChI=1S/C21H46NO.C8H20N.2ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21(4)23-22(5,7-2)8-3;1-5-8-9(4,6-2)7-3;;/h21H,6-20H2,1-5H3;5-8H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyMRUPRRCQIOJFGI-UHFFFAOYSA-L
MW529.77 g/mol
LogP2.77
Rot. Bonds21

About diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride

diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride (PubChem CID 141398272) has the molecular formula C29H66Cl2N2O and a molecular weight of 529.77 g/mol. Its IUPAC name is diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride.

Molecular Properties

Compound Namediethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride
PubChem CID141398272
Molecular FormulaC29H66Cl2N2O
Molecular Weight529.77 g/mol
Exact Mass528.46
IUPAC Namediethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride
SMILESCCCCCCCCCCCCCCC(C)O[N+](C)(CC)CC.CCC[N+](C)(CC)CC.[Cl-].[Cl-]
InChIInChI=1S/C21H46NO.C8H20N.2ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21(4)23-22(5,7-2)8-3;1-5-8-9(4,6-2)7-3;;/h21H,6-20H2,1-5H3;5-8H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyMRUPRRCQIOJFGI-UHFFFAOYSA-L
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(propyl)azanium;trimethyl(tetradecan-2-yloxy)azanium;dichloride
CID 141319254
trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride
CID 141319246
N-dodecan-2-yloxy-N-methylmethanamine oxide
CID 141082874
docosyl-diethyl-methylazanium chloride
CID 87975854
dodecyl-diethyl-methylazanium
CID 14494908
dibutyl-ethyl-methylazanium;ethyl-hexyl-methyl-propylazanium
CID 87517181
hexan-2-yloxy(trimethyl)azanium
CID 174727929
triethyl-[2-hexadecan-2-yloxy-3-(triethylazaniumyl)propyl]azanium dichloride
CID 87295587
dihexyl-methyl-(6-methyloctyl)azanium chloride
CID 175281709
ethyl-methyl-di(undecyl)azanium
CID 156729684
ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992
methyl-tri(octan-2-yl)azanium chloride
CID 12783666

Frequently Asked Questions

What is the IUPAC name of diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride?
The IUPAC name of diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride (CID 141398272) is diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride.
What is the SMILES notation for diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride?
The canonical SMILES for diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride is CCCCCCCCCCCCCCC(C)O[N+](C)(CC)CC.CCC[N+](C)(CC)CC.[Cl-].[Cl-].
What is the InChIKey of diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride?
The InChIKey is MRUPRRCQIOJFGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H46NO.C8H20N.2ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21(4)23-22(5,7-2)8-3;1-5-8-9(4,6-2)7-3;;/h21H,6-20H2,1-5H3;5-8H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride?
diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride has a molecular weight of 529.77 g/mol, XLogP of 2.77, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride is sourced from PubChem (CID 141398272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).