hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium

C31H62NO4+ — CID 127032742

IUPAChexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
SMILESCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C31H62NO4/c1-5-6-7-22-27-32(2,28-23-18-14-10-8-12-16-20-25-30(33)35-3)29-24-19-15-11-9-13-17-21-26-31(34)36-4/h5-29H2,1-4H3/q+1
InChIKeyDQAOQVQCGBNJGC-UHFFFAOYSA-N
MW512.84 g/mol
LogP8.38
Rot. Bonds27

About hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium

hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium (PubChem CID 127032742) has the molecular formula C31H62NO4+ and a molecular weight of 512.84 g/mol. Its IUPAC name is hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium.

Molecular Properties

Compound Namehexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
PubChem CID127032742
Molecular FormulaC31H62NO4+
Molecular Weight512.84 g/mol
Exact Mass512.47
IUPAC Namehexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
SMILESCCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C31H62NO4/c1-5-6-7-22-27-32(2,28-23-18-14-10-8-12-16-20-25-30(33)35-3)29-24-19-15-11-9-13-17-21-26-31(34)36-4/h5-29H2,1-4H3/q+1
InChIKeyDQAOQVQCGBNJGC-UHFFFAOYSA-N
XLogP8.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 58.38
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

bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
CID 127032746
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
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methyl heptanoate;dihydrochloride
CID 140971064
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 hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium?
The IUPAC name of hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium (CID 127032742) is hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium.
What is the SMILES notation for hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium?
The canonical SMILES for hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium is CCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.
What is the InChIKey of hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium?
The InChIKey is DQAOQVQCGBNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62NO4/c1-5-6-7-22-27-32(2,28-23-18-14-10-8-12-16-20-25-30(33)35-3)29-24-19-15-11-9-13-17-21-26-31(34)36-4/h5-29H2,1-4H3/q+1.
What are the key properties of hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium?
hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium has a molecular weight of 512.84 g/mol, XLogP of 8.38, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium is sourced from PubChem (CID 127032742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).