[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide

C32H63IN2O6 — CID 14017046

IUPAC[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCC[N+](C)(C)C)OC(C)=O.[I-]
InChIInChI=1S/C32H62N2O6.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-33-32(37)39-28-30(40-29(2)35)27-38-31(36)24-21-23-26-34(3,4)5;/h30H,6-28H2,1-5H3;1H
InChIKeyIMHBEDWYGPMIAR-UHFFFAOYSA-N
MW698.77 g/mol
LogP4.33
Rot. Bonds27

About [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide

[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide (PubChem CID 14017046) has the molecular formula C32H63IN2O6 and a molecular weight of 698.77 g/mol. Its IUPAC name is [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
PubChem CID14017046
Molecular FormulaC32H63IN2O6
Molecular Weight698.77 g/mol
Exact Mass698.37
IUPAC Name[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCC[N+](C)(C)C)OC(C)=O.[I-]
InChIInChI=1S/C32H62N2O6.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-33-32(37)39-28-30(40-29(2)35)27-38-31(36)24-21-23-26-34(3,4)5;/h30H,6-28H2,1-5H3;1H
InChIKeyIMHBEDWYGPMIAR-UHFFFAOYSA-N
XLogP4.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.77
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
CID 23039604
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
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
CID 177257183
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
(2-acetyloxy-3-sulfanylpropyl) octadecanoate
CID 10982623
trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium
CID 19992441

Frequently Asked Questions

What is the IUPAC name of [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide?
The IUPAC name of [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide (CID 14017046) is [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide.
What is the SMILES notation for [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide?
The canonical SMILES for [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCC[N+](C)(C)C)OC(C)=O.[I-].
What is the InChIKey of [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide?
The InChIKey is IMHBEDWYGPMIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O6.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-33-32(37)39-28-30(40-29(2)35)27-38-31(36)24-21-23-26-34(3,4)5;/h30H,6-28H2,1-5H3;1H.
What are the key properties of [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide?
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide has a molecular weight of 698.77 g/mol, XLogP of 4.33, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide is sourced from PubChem (CID 14017046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).