dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium

C25H48NO2+ — CID 127033061

IUPACdicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium
SMILESCOC(=O)CCCCCCCCCC[N+](C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H48NO2/c1-26(23-17-11-9-12-18-23,24-19-13-10-14-20-24)22-16-8-6-4-3-5-7-15-21-25(27)28-2/h23-24H,3-22H2,1-2H3/q+1
InChIKeyPIWYKTRYSGTBPP-UHFFFAOYSA-N
MW394.66 g/mol
LogP6.78
Rot. Bonds13

About dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium

dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium (PubChem CID 127033061) has the molecular formula C25H48NO2+ and a molecular weight of 394.66 g/mol. Its IUPAC name is dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium.

Molecular Properties

Compound Namedicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium
PubChem CID127033061
Molecular FormulaC25H48NO2+
Molecular Weight394.66 g/mol
Exact Mass394.37
IUPAC Namedicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium
SMILESCOC(=O)CCCCCCCCCC[N+](C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C25H48NO2/c1-26(23-17-11-9-12-18-23,24-19-13-10-14-20-24)22-16-8-6-4-3-5-7-15-21-25(27)28-2/h23-24H,3-22H2,1-2H3/q+1
InChIKeyPIWYKTRYSGTBPP-UHFFFAOYSA-N
XLogP6.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.66
LogP ≤ 56.78
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

cyclohexanol;dimethyl hexanedioate
CID 19805859
(6-methoxy-6-oxohexyl)-trimethylazanium
CID 139671551
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930
methyl 6-(cyclohexanecarbonylamino)hexanoate
CID 43404565
bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
CID 127032746
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 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium?
The IUPAC name of dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium (CID 127033061) is dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium.
What is the SMILES notation for dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium?
The canonical SMILES for dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium is COC(=O)CCCCCCCCCC[N+](C)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium?
The InChIKey is PIWYKTRYSGTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO2/c1-26(23-17-11-9-12-18-23,24-19-13-10-14-20-24)22-16-8-6-4-3-5-7-15-21-25(27)28-2/h23-24H,3-22H2,1-2H3/q+1.
What are the key properties of dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium?
dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium has a molecular weight of 394.66 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-(11-methoxy-11-oxoundecyl)-methylazanium is sourced from PubChem (CID 127033061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).