bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium

C43H86NO4+ — CID 127032746

IUPACbis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C43H86NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-34-39-44(2,40-35-30-25-20-17-22-27-32-37-42(45)47-3)41-36-31-26-21-18-23-28-33-38-43(46)48-4/h5-41H2,1-4H3/q+1
InChIKeySQVZOHFXXSEOPK-UHFFFAOYSA-N
MW681.16 g/mol
LogP13.06
Rot. Bonds39

About bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium

bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium (PubChem CID 127032746) has the molecular formula C43H86NO4+ and a molecular weight of 681.16 g/mol. Its IUPAC name is bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium.

Molecular Properties

Compound Namebis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
PubChem CID127032746
Molecular FormulaC43H86NO4+
Molecular Weight681.16 g/mol
Exact Mass680.66
IUPAC Namebis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C43H86NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-34-39-44(2,40-35-30-25-20-17-22-27-32-37-42(45)47-3)41-36-31-26-21-18-23-28-33-38-43(46)48-4/h5-41H2,1-4H3/q+1
InChIKeySQVZOHFXXSEOPK-UHFFFAOYSA-N
XLogP13.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
CID 127032742
dimethyl(dioctadecyl)azanium;methyl octadecanoate
CID 19424818
(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
CID 22755533
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium
CID 58595816

Frequently Asked Questions

What is the IUPAC name of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium?
The IUPAC name of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium (CID 127032746) is bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium.
What is the SMILES notation for bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium?
The canonical SMILES for bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.
What is the InChIKey of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium?
The InChIKey is SQVZOHFXXSEOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-34-39-44(2,40-35-30-25-20-17-22-27-32-37-42(45)47-3)41-36-31-26-21-18-23-28-33-38-43(46)48-4/h5-41H2,1-4H3/q+1.
What are the key properties of bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium?
bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium has a molecular weight of 681.16 g/mol, XLogP of 13.06, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium is sourced from PubChem (CID 127032746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).