dimethyl(dioctadecyl)azanium;methyl octadecanoate

C57H118NO2+ — CID 19424818

IUPACdimethyl(dioctadecyl)azanium;methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N.C19H38O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-38H2,1-4H3;3-18H2,1-2H3/q+1;
InChIKeyDONPOZFJQPATTP-UHFFFAOYSA-N
MW849.58 g/mol
LogP20.01
Rot. Bonds50

About dimethyl(dioctadecyl)azanium;methyl octadecanoate

dimethyl(dioctadecyl)azanium;methyl octadecanoate (PubChem CID 19424818) has the molecular formula C57H118NO2+ and a molecular weight of 849.58 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;methyl octadecanoate.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;methyl octadecanoate
PubChem CID19424818
Molecular FormulaC57H118NO2+
Molecular Weight849.58 g/mol
Exact Mass848.92
IUPAC Namedimethyl(dioctadecyl)azanium;methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N.C19H38O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-38H2,1-4H3;3-18H2,1-2H3/q+1;
InChIKeyDONPOZFJQPATTP-UHFFFAOYSA-N
XLogP20.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.58
LogP ≤ 520.01
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

(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
CID 22755533
bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
CID 127032746
hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
CID 127032742
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;methyl octadecanoate?
The IUPAC name of dimethyl(dioctadecyl)azanium;methyl octadecanoate (CID 19424818) is dimethyl(dioctadecyl)azanium;methyl octadecanoate.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;methyl octadecanoate?
The canonical SMILES for dimethyl(dioctadecyl)azanium;methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl(dioctadecyl)azanium;methyl octadecanoate?
The InChIKey is DONPOZFJQPATTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N.C19H38O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-38H2,1-4H3;3-18H2,1-2H3/q+1;.
What are the key properties of dimethyl(dioctadecyl)azanium;methyl octadecanoate?
dimethyl(dioctadecyl)azanium;methyl octadecanoate has a molecular weight of 849.58 g/mol, XLogP of 20.01, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;methyl octadecanoate is sourced from PubChem (CID 19424818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).