ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide

C40H90N2O2 — CID 141495738

IUPACethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CC[O-].[OH-]
InChIInChI=1S/2C19H42N.C2H5O.H2O/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3;/h2*5-19H2,1-4H3;2H2,1H3;1H2/q2*+1;-1;/p-1
InChIKeyMXRBNLJZYUKSEJ-UHFFFAOYSA-M
MW631.17 g/mol
LogP11.54
Rot. Bonds30

About ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide

ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide (PubChem CID 141495738) has the molecular formula C40H90N2O2 and a molecular weight of 631.17 g/mol. Its IUPAC name is ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide.

Molecular Properties

Compound Nameethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide
PubChem CID141495738
Molecular FormulaC40H90N2O2
Molecular Weight631.17 g/mol
Exact Mass630.70
IUPAC Nameethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CC[O-].[OH-]
InChIInChI=1S/2C19H42N.C2H5O.H2O/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3;/h2*5-19H2,1-4H3;2H2,1H3;1H2/q2*+1;-1;/p-1
InChIKeyMXRBNLJZYUKSEJ-UHFFFAOYSA-M
XLogP11.54
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.17
LogP ≤ 511.54
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

icosyl(trimethyl)azanium hydroxide
CID 21324498
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
hexadecyl(trimethyl)azanium hypobromite
CID 165160338
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
trimethyl(pentacontyl)azanium bromide
CID 118223247
hexadecyl(trimethyl)azanium;propane
CID 174976794
hexadecyl(trimethyl)azanium;trihydroiodide
CID 173462414
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
hexadecyl(trimethyl)azanium;pentane
CID 88632399

Frequently Asked Questions

What is the IUPAC name of ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide?
The IUPAC name of ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide (CID 141495738) is ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide.
What is the SMILES notation for ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide?
The canonical SMILES for ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CC[O-].[OH-].
What is the InChIKey of ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide?
The InChIKey is MXRBNLJZYUKSEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C19H42N.C2H5O.H2O/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3;/h2*5-19H2,1-4H3;2H2,1H3;1H2/q2*+1;-1;/p-1.
What are the key properties of ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide?
ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide has a molecular weight of 631.17 g/mol, XLogP of 11.54, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;bis(hexadecyl(trimethyl)azanium);hydroxide is sourced from PubChem (CID 141495738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).