ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate

C37H66N3O4+ — CID 101228808

IUPACethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C37H65N3O4/c1-4-6-7-8-9-10-13-16-19-25-35(41)38-29-22-21-24-34(37(43)44-5-2)39-36(42)26-20-17-14-11-12-15-18-23-30-40-31-27-33(3)28-32-40/h27-28,31-32,34H,4-26,29-30H2,1-3H3,(H-,38,39,41,42)/p+1/t34-/m0/s1
InChIKeyHVZOTSBEPZEPBL-UMSFTDKQSA-O
MW616.95 g/mol
LogP8.05
Rot. Bonds29

About ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate

ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate (PubChem CID 101228808) has the molecular formula C37H66N3O4+ and a molecular weight of 616.95 g/mol. Its IUPAC name is ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
PubChem CID101228808
Molecular FormulaC37H66N3O4+
Molecular Weight616.95 g/mol
Exact Mass616.50
IUPAC Nameethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C37H65N3O4/c1-4-6-7-8-9-10-13-16-19-25-35(41)38-29-22-21-24-34(37(43)44-5-2)39-36(42)26-20-17-14-11-12-15-18-23-30-40-31-27-33(3)28-32-40/h27-28,31-32,34H,4-26,29-30H2,1-3H3,(H-,38,39,41,42)/p+1/t34-/m0/s1
InChIKeyHVZOTSBEPZEPBL-UMSFTDKQSA-O
XLogP8.05
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Lapyrium Chloride
CID 22659
Gpi-1046
CID 445501
Steapyrium Chloride
CID 61747
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 3504
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365150
1-(2-Oxo-2-((2-((1-oxododecyl)oxy)ethyl)amino)ethyl)pyridinium
CID 22660
1-(1,1-Dimethyl-propylcarbamoyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 9928246
1-(2-Methyl-butylcarbamoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365238
N-(5-((2-Methylene-3-(((octadecylamino)carbonyl)oxy)propoxy)carbonyl)pentyl)pyridinium
CID 194937
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 15380465
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365152
[1-(4-Pyridinylmethyl)cyclobutyl]methyl(1S)-5-[(4-morpholinylcarbonyl)amino]-1-(oxo{[(1R)-1-phenylethyl]amino}acetyl)pentylcarbamate
CID 44394384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate?
The IUPAC name of ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate (CID 101228808) is ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate?
The canonical SMILES for ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCC[n+]1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate?
The InChIKey is HVZOTSBEPZEPBL-UMSFTDKQSA-O. The full InChI is InChI=1S/C37H65N3O4/c1-4-6-7-8-9-10-13-16-19-25-35(41)38-29-22-21-24-34(37(43)44-5-2)39-36(42)26-20-17-14-11-12-15-18-23-30-40-31-27-33(3)28-32-40/h27-28,31-32,34H,4-26,29-30H2,1-3H3,(H-,38,39,41,42)/p+1/t34-/m0/s1.
What are the key properties of ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate?
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate has a molecular weight of 616.95 g/mol, XLogP of 8.05, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate is sourced from PubChem (CID 101228808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).