trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium

C31H62NO4+ — CID 173405328

IUPACtrimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CCCC[N+](C)(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C31H62NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-28-30(36-31(34)27-29(2)33)24-21-22-25-32(3,4)5/h30H,6-28H2,1-5H3/q+1
InChIKeyCOHMHJKZMOYMMY-UHFFFAOYSA-N
MW512.84 g/mol
LogP8.03
Rot. Bonds27

About trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium

trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium (PubChem CID 173405328) has the molecular formula C31H62NO4+ and a molecular weight of 512.84 g/mol. Its IUPAC name is trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium
PubChem CID173405328
Molecular FormulaC31H62NO4+
Molecular Weight512.84 g/mol
Exact Mass512.47
IUPAC Nametrimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CCCC[N+](C)(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C31H62NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-28-30(36-31(34)27-29(2)33)24-21-22-25-32(3,4)5/h30H,6-28H2,1-5H3/q+1
InChIKeyCOHMHJKZMOYMMY-UHFFFAOYSA-N
XLogP8.03
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 ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonate;trimethyl-[3-[3-octadecoxy-2-(3-oxobutanoyloxy)propyl]sulfonylpropyl]azanium
CID 14498258
9,10-didecoxydecyl(trimethyl)azanium chloride
CID 22463699
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
CID 123885816
[(3S)-3-octadecoxy-3-(3-oxobutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88636668
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
CID 132602463
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10818929
2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138130216

Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium?
The IUPAC name of trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium (CID 173405328) is trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium.
What is the SMILES notation for trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium?
The canonical SMILES for trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium is CCCCCCCCCCCCCCCCCCOCC(CCCC[N+](C)(C)C)OC(=O)CC(C)=O.
What is the InChIKey of trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium?
The InChIKey is COHMHJKZMOYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-28-30(36-31(34)27-29(2)33)24-21-22-25-32(3,4)5/h30H,6-28H2,1-5H3/q+1.
What are the key properties of trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium?
trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium has a molecular weight of 512.84 g/mol, XLogP of 8.03, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium is sourced from PubChem (CID 173405328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).