[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate

C40H70N3O11+ — CID 169233826

IUPAC[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(CO)CC(=O)OCCN(CCOC(=O)CC(COC)COC(=O)CCCCCCCCC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C40H70N3O11/c1-5-7-9-11-13-15-17-19-36(45)53-31-34(29-44)27-38(47)51-25-23-42(40(49)43-22-21-41(3)33-43)24-26-52-39(48)28-35(30-50-4)32-54-37(46)20-18-16-14-12-10-8-6-2/h21-22,33-35,44H,5-20,23-32H2,1-4H3/q+1
InChIKeyQOGQXPDTDPSHGB-UHFFFAOYSA-N
MW769.01 g/mol
LogP5.69
Rot. Bonds33

About [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate

[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate (PubChem CID 169233826) has the molecular formula C40H70N3O11+ and a molecular weight of 769.01 g/mol. Its IUPAC name is [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate.

Molecular Properties

Compound Name[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
PubChem CID169233826
Molecular FormulaC40H70N3O11+
Molecular Weight769.01 g/mol
Exact Mass768.50
IUPAC Name[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(CO)CC(=O)OCCN(CCOC(=O)CC(COC)COC(=O)CCCCCCCCC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C40H70N3O11/c1-5-7-9-11-13-15-17-19-36(45)53-31-34(29-44)27-38(47)51-25-23-42(40(49)43-22-21-41(3)33-43)24-26-52-39(48)28-35(30-50-4)32-54-37(46)20-18-16-14-12-10-8-6-2/h21-22,33-35,44H,5-20,23-32H2,1-4H3/q+1
InChIKeyQOGQXPDTDPSHGB-UHFFFAOYSA-N
XLogP5.69
TPSA163.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.01
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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_1', 'substructure': 'N/A'}

Analyze [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate with MolForge

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Related Compounds

butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
CID 169233820
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
CID 169233829
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
2-(dimethylamino)ethyl (3S,6S)-3-[3-(hydroxymethyl)-4-nonanoyloxybutanoyl]oxy-6-[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxy-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 177121109
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
CID 176969474
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040
[4-(1-acetyl-4-hydroxypyrrolidin-3-yl)oxy-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate
CID 176969657
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate?
The IUPAC name of [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate (CID 169233826) is [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate.
What is the SMILES notation for [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate?
The canonical SMILES for [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate is CCCCCCCCCC(=O)OCC(CO)CC(=O)OCCN(CCOC(=O)CC(COC)COC(=O)CCCCCCCCC)C(=O)n1cc[n+](C)c1.
What is the InChIKey of [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate?
The InChIKey is QOGQXPDTDPSHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N3O11/c1-5-7-9-11-13-15-17-19-36(45)53-31-34(29-44)27-38(47)51-25-23-42(40(49)43-22-21-41(3)33-43)24-26-52-39(48)28-35(30-50-4)32-54-37(46)20-18-16-14-12-10-8-6-2/h21-22,33-35,44H,5-20,23-32H2,1-4H3/q+1.
What are the key properties of [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate?
[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate has a molecular weight of 769.01 g/mol, XLogP of 5.69, 33 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate is sourced from PubChem (CID 169233826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).