butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate

C44H78N3O12+ — CID 169233820

IUPACbutane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
SMILESCCCC.CCCCCCCCC(=O)OCC(CO)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CC)COC(=O)CCCCCCCC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C40H68N3O12.C4H10/c1-5-8-10-12-14-16-18-36(46)54-29-33(28-44)26-38(48)51-24-22-42(40(50)43-21-20-41(4)32-43)23-25-52-39(49)27-34(30-53-35(45)7-3)31-55-37(47)19-17-15-13-11-9-6-2;1-3-4-2/h20-21,32-34,44H,5-19,22-31H2,1-4H3;3-4H2,1-2H3/q+1;
InChIKeyLPNSEKJMPAWQLF-UHFFFAOYSA-N
MW841.12 g/mol
LogP7.02
Rot. Bonds33

About butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate

butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate (PubChem CID 169233820) has the molecular formula C44H78N3O12+ and a molecular weight of 841.12 g/mol. Its IUPAC name is butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate.

Molecular Properties

Compound Namebutane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
PubChem CID169233820
Molecular FormulaC44H78N3O12+
Molecular Weight841.12 g/mol
Exact Mass840.56
IUPAC Namebutane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate
SMILESCCCC.CCCCCCCCC(=O)OCC(CO)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CC)COC(=O)CCCCCCCC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C40H68N3O12.C4H10/c1-5-8-10-12-14-16-18-36(46)54-29-33(28-44)26-38(48)51-24-22-42(40(50)43-21-20-41(4)32-43)23-25-52-39(49)27-34(30-53-35(45)7-3)31-55-37(47)19-17-15-13-11-9-6-2;1-3-4-2/h20-21,32-34,44H,5-19,22-31H2,1-4H3;3-4H2,1-2H3/q+1;
InChIKeyLPNSEKJMPAWQLF-UHFFFAOYSA-N
XLogP7.02
TPSA180.85 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.12
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
CID 169233826
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-(imidazole-1-carbonyl)amino]ethoxy]-2-(heptanoyloxymethyl)-4-oxobutyl] decanoate;ethane
CID 169233829
[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
N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
CID 82960510
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
[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
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007

Frequently Asked Questions

What is the IUPAC name of butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate?
The IUPAC name of butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate (CID 169233820) is butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate.
What is the SMILES notation for butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate?
The canonical SMILES for butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate is CCCC.CCCCCCCCC(=O)OCC(CO)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CC)COC(=O)CCCCCCCC)C(=O)n1cc[n+](C)c1.
What is the InChIKey of butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate?
The InChIKey is LPNSEKJMPAWQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N3O12.C4H10/c1-5-8-10-12-14-16-18-36(46)54-29-33(28-44)26-38(48)51-24-22-42(40(50)43-21-20-41(4)32-43)23-25-52-39(49)27-34(30-53-35(45)7-3)31-55-37(47)19-17-15-13-11-9-6-2;1-3-4-2/h20-21,32-34,44H,5-19,22-31H2,1-4H3;3-4H2,1-2H3/q+1;.
What are the key properties of butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate?
butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate has a molecular weight of 841.12 g/mol, XLogP of 7.02, 33 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[2-(hydroxymethyl)-4-[2-[(3-methylimidazol-3-ium-1-carbonyl)-[2-[3-(nonanoyloxymethyl)-4-propanoyloxybutanoyl]oxyethyl]amino]ethoxy]-4-oxobutyl] nonanoate is sourced from PubChem (CID 169233820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).