methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride

C41H88ClNO3 — CID 175102426

IUPACmethyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
SMILESCCCCCCCC(=O)O.CCCCCCCCO.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C25H54N.C8H16O2.C8H18O.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7-8-9;/h5-25H2,1-4H3;2-7H2,1H3,(H,9,10);9H,2-8H2,1H3;1H/q+1;;;/p-1
InChIKeyJGLWREOWMLTYIN-UHFFFAOYSA-M
MW678.61 g/mol
LogP10.29
Rot. Bonds33

About methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride

methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride (PubChem CID 175102426) has the molecular formula C41H88ClNO3 and a molecular weight of 678.61 g/mol. Its IUPAC name is methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
PubChem CID175102426
Molecular FormulaC41H88ClNO3
Molecular Weight678.61 g/mol
Exact Mass677.65
IUPAC Namemethyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
SMILESCCCCCCCC(=O)O.CCCCCCCCO.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C25H54N.C8H16O2.C8H18O.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7-8-9;/h5-25H2,1-4H3;2-7H2,1H3,(H,9,10);9H,2-8H2,1H3;1H/q+1;;;/p-1
InChIKeyJGLWREOWMLTYIN-UHFFFAOYSA-M
XLogP10.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.61
LogP ≤ 510.29
H-Bond Donors ≤ 52
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

dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497

Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride?
The IUPAC name of methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride (CID 175102426) is methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride.
What is the SMILES notation for methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride?
The canonical SMILES for methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride is CCCCCCCC(=O)O.CCCCCCCCO.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-].
What is the InChIKey of methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride?
The InChIKey is JGLWREOWMLTYIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.C8H16O2.C8H18O.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7-8-9;/h5-25H2,1-4H3;2-7H2,1H3,(H,9,10);9H,2-8H2,1H3;1H/q+1;;;/p-1.
What are the key properties of methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride?
methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride has a molecular weight of 678.61 g/mol, XLogP of 10.29, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride is sourced from PubChem (CID 175102426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).