trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride

C27H62Cl2N2O — CID 141319246

IUPACtrimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride
SMILESCCCCCCCCCCCCCCCCC(C)O[N+](C)(C)C.CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C21H46NO.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)23-22(3,4)5;1-5-6-7(2,3)4;;/h21H,6-20H2,1-5H3;5-6H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyMSICWKPMGPHBKN-UHFFFAOYSA-L
MW501.71 g/mol
LogP1.99
Rot. Bonds19

About trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride

trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride (PubChem CID 141319246) has the molecular formula C27H62Cl2N2O and a molecular weight of 501.71 g/mol. Its IUPAC name is trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride.

Molecular Properties

Compound Nametrimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride
PubChem CID141319246
Molecular FormulaC27H62Cl2N2O
Molecular Weight501.71 g/mol
Exact Mass500.42
IUPAC Nametrimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride
SMILESCCCCCCCCCCCCCCCCC(C)O[N+](C)(C)C.CCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C21H46NO.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)23-22(3,4)5;1-5-6-7(2,3)4;;/h21H,6-20H2,1-5H3;5-6H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyMSICWKPMGPHBKN-UHFFFAOYSA-L
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 51.99
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
hexan-2-yloxy(trimethyl)azanium
CID 174727929
diethyl-hexadecan-2-yloxy-methylazanium;diethyl-methyl-propylazanium;dichloride
CID 141398272
N-dodecan-2-yloxy-N-methylmethanamine oxide
CID 141082874
trimethyl(15-methyltricosyl)azanium
CID 23293385
trimethyl-[2-[2-[3-(3-octadecan-2-yloxybutoxy)propoxy]ethoxy]ethyl]azanium chloride
CID 88644934
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
dopentacontyl(trimethyl)azanium chloride
CID 118223354
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
dotetracontyl(trimethyl)azanium chloride
CID 141323567

Frequently Asked Questions

What is the IUPAC name of trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride?
The IUPAC name of trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride (CID 141319246) is trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride.
What is the SMILES notation for trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride?
The canonical SMILES for trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride is CCCCCCCCCCCCCCCCC(C)O[N+](C)(C)C.CCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride?
The InChIKey is MSICWKPMGPHBKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H46NO.C6H16N.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)23-22(3,4)5;1-5-6-7(2,3)4;;/h21H,6-20H2,1-5H3;5-6H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride?
trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride has a molecular weight of 501.71 g/mol, XLogP of 1.99, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride is sourced from PubChem (CID 141319246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).