[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide

C30H60INO5 — CID 14017032

IUPAC[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC[N+](C)(C)C)OC(C)=O.[I-]
InChIInChI=1S/C30H60NO5.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-26-29(36-28(2)32)27-35-30(33)23-22-24-31(3,4)5;/h29H,6-27H2,1-5H3;1H/q+1;/p-1
InChIKeyXHNOZRZBGKHMBN-UHFFFAOYSA-M
MW641.72 g/mol
LogP4.23
Rot. Bonds26

About [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide

[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide (PubChem CID 14017032) has the molecular formula C30H60INO5 and a molecular weight of 641.72 g/mol. Its IUPAC name is [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
PubChem CID14017032
Molecular FormulaC30H60INO5
Molecular Weight641.72 g/mol
Exact Mass641.35
IUPAC Name[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC[N+](C)(C)C)OC(C)=O.[I-]
InChIInChI=1S/C30H60NO5.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-26-29(36-28(2)32)27-35-30(33)23-22-24-31(3,4)5;/h29H,6-27H2,1-5H3;1H/q+1;/p-1
InChIKeyXHNOZRZBGKHMBN-UHFFFAOYSA-M
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.72
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
CID 58732475
4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
CID 123885816
2-[(2R)-2,3-di(octadecanoyloxy)propoxy]carbonyloxyethyl-trimethylazanium
CID 164815582
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2,3-didecoxypropyl decanoate
CID 87344729
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733

Frequently Asked Questions

What is the IUPAC name of [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide?
The IUPAC name of [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide (CID 14017032) is [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide.
What is the SMILES notation for [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide?
The canonical SMILES for [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide is CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC[N+](C)(C)C)OC(C)=O.[I-].
What is the InChIKey of [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide?
The InChIKey is XHNOZRZBGKHMBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H60NO5.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-34-26-29(36-28(2)32)27-35-30(33)23-22-24-31(3,4)5;/h29H,6-27H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide?
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide has a molecular weight of 641.72 g/mol, XLogP of 4.23, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide is sourced from PubChem (CID 14017032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).