trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium

C31H62N3O6+ — CID 19992441

IUPACtrimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NCC(COC(=O)CCC[N+](C)(C)C)OC(=O)NC
InChIInChI=1S/C31H61N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-38-31(37)33-26-28(40-30(36)32-2)27-39-29(35)23-22-24-34(3,4)5/h28H,6-27H2,1-5H3,(H-,32,33,36,37)/p+1
InChIKeyINHVKXPMELMEEF-UHFFFAOYSA-O
MW572.85 g/mol
LogP6.73
Rot. Bonds26

About trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium

trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium (PubChem CID 19992441) has the molecular formula C31H62N3O6+ and a molecular weight of 572.85 g/mol. Its IUPAC name is trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium
PubChem CID19992441
Molecular FormulaC31H62N3O6+
Molecular Weight572.85 g/mol
Exact Mass572.46
IUPAC Nametrimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NCC(COC(=O)CCC[N+](C)(C)C)OC(=O)NC
InChIInChI=1S/C31H61N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-38-31(37)33-26-28(40-30(36)32-2)27-39-29(35)23-22-24-34(3,4)5/h28H,6-27H2,1-5H3,(H-,32,33,36,37)/p+1
InChIKeyINHVKXPMELMEEF-UHFFFAOYSA-O
XLogP6.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 56.73
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 172548606
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
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
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
trimethyl-[4-[2-(methylcarbamoyloxy)-3-[octadecoxycarbonyl(propan-2-yl)amino]propoxy]butyl]azanium bromide
CID 19992447
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-[(2R)-2,3-di(octadecanoyloxy)propoxy]carbonyloxyethyl-trimethylazanium
CID 164815582
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
[[(2S)-2,3-di(hexanoyloxy)propyl]amino]-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 10049526

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium?
The IUPAC name of trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium (CID 19992441) is trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium?
The canonical SMILES for trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium is CCCCCCCCCCCCCCCCCCOC(=O)NCC(COC(=O)CCC[N+](C)(C)C)OC(=O)NC.
What is the InChIKey of trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium?
The InChIKey is INHVKXPMELMEEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H61N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-38-31(37)33-26-28(40-30(36)32-2)27-39-29(35)23-22-24-34(3,4)5/h28H,6-27H2,1-5H3,(H-,32,33,36,37)/p+1.
What are the key properties of trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium?
trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium has a molecular weight of 572.85 g/mol, XLogP of 6.73, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-(methylcarbamoyloxy)-3-(octadecoxycarbonylamino)propoxy]-4-oxobutyl]azanium is sourced from PubChem (CID 19992441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).