8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium

C45H92NO4+ — CID 170756727

IUPAC8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium
SMILESCCCCCCCCCOC(=O)CCCCCCC[N+](C)(C)CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H92NO4/c1-6-9-12-15-19-28-35-42-49-45(47)38-31-24-21-26-33-40-46(4,5)39-32-25-18-20-27-34-41-48-43-50-44(36-29-22-16-13-10-7-2)37-30-23-17-14-11-8-3/h44H,6-43H2,1-5H3/q+1
InChIKeyAFWKFKIVYBBCAU-UHFFFAOYSA-N
MW711.23 g/mol
LogP13.90
Rot. Bonds42

About 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium

8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium (PubChem CID 170756727) has the molecular formula C45H92NO4+ and a molecular weight of 711.23 g/mol. Its IUPAC name is 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium.

Molecular Properties

Compound Name8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium
PubChem CID170756727
Molecular FormulaC45H92NO4+
Molecular Weight711.23 g/mol
Exact Mass710.70
IUPAC Name8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium
SMILESCCCCCCCCCOC(=O)CCCCCCC[N+](C)(C)CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H92NO4/c1-6-9-12-15-19-28-35-42-49-45(47)38-31-24-21-26-33-40-46(4,5)39-32-25-18-20-27-34-41-48-43-50-44(36-29-22-16-13-10-7-2)37-30-23-17-14-11-8-3/h44H,6-43H2,1-5H3/q+1
InChIKeyAFWKFKIVYBBCAU-UHFFFAOYSA-N
XLogP13.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.23
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
CID 155782396
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
bis(hexoxymethyl) octanedioate
CID 174461943
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221

Frequently Asked Questions

What is the IUPAC name of 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium?
The IUPAC name of 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium (CID 170756727) is 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium.
What is the SMILES notation for 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium?
The canonical SMILES for 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium is CCCCCCCCCOC(=O)CCCCCCC[N+](C)(C)CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium?
The InChIKey is AFWKFKIVYBBCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H92NO4/c1-6-9-12-15-19-28-35-42-49-45(47)38-31-24-21-26-33-40-46(4,5)39-32-25-18-20-27-34-41-48-43-50-44(36-29-22-16-13-10-7-2)37-30-23-17-14-11-8-3/h44H,6-43H2,1-5H3/q+1.
What are the key properties of 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium?
8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium has a molecular weight of 711.23 g/mol, XLogP of 13.90, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium is sourced from PubChem (CID 170756727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).