11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate

C40H72N3O4+ — CID 101258188

IUPAC11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC)C(=O)OC(C)CCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C40H71N3O4/c1-4-6-8-9-10-11-14-17-22-30-38(44)41-32-24-23-29-37(42-39(45)31-20-7-5-2)40(46)47-36(3)28-21-16-13-12-15-18-25-33-43-34-26-19-27-35-43/h19,26-27,34-37H,4-18,20-25,28-33H2,1-3H3,(H-,41,42,44,45)/p+1/t36?,37-/m0/s1
InChIKeyPHLJZVSNUXPJAG-RWXFGYRSSA-O
MW659.03 g/mol
LogP9.30
Rot. Bonds32

About 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate

11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate (PubChem CID 101258188) has the molecular formula C40H72N3O4+ and a molecular weight of 659.03 g/mol. Its IUPAC name is 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate.

Molecular Properties

Compound Name11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
PubChem CID101258188
Molecular FormulaC40H72N3O4+
Molecular Weight659.03 g/mol
Exact Mass658.55
IUPAC Name11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC)C(=O)OC(C)CCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C40H71N3O4/c1-4-6-8-9-10-11-14-17-22-30-38(44)41-32-24-23-29-37(42-39(45)31-20-7-5-2)40(46)47-36(3)28-21-16-13-12-15-18-25-33-43-34-26-19-27-35-43/h19,26-27,34-37H,4-18,20-25,28-33H2,1-3H3,(H-,41,42,44,45)/p+1/t36?,37-/m0/s1
InChIKeyPHLJZVSNUXPJAG-RWXFGYRSSA-O
XLogP9.30
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 59.30
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'}

Analyze 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lapyrium Chloride
CID 22659
Steapyrium Chloride
CID 61747
1-(2-Oxo-2-((2-((1-oxododecyl)oxy)ethyl)amino)ethyl)pyridinium
CID 22660
N-(5-((2-Methylene-3-(((octadecylamino)carbonyl)oxy)propoxy)carbonyl)pentyl)pyridinium
CID 194937
[3-(Octadecylcarbamoyloxymethyl)oxetan-3-yl]methyl 6-pyridin-1-ium-1-ylhexanoate bromide
CID 44267840
Boc-3-(2-pyridyl)-Ala-OH
CID 2734482
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
CID 7019139
Undecoylium chloride iodine complex
CID 14930
methyl (2R)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 25225123
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
CID 56943025
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 73352206
methyl (2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
CID 162656873

Frequently Asked Questions

What is the IUPAC name of 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
The IUPAC name of 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate (CID 101258188) is 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate.
What is the SMILES notation for 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
The canonical SMILES for 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCC)C(=O)OC(C)CCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
The InChIKey is PHLJZVSNUXPJAG-RWXFGYRSSA-O. The full InChI is InChI=1S/C40H71N3O4/c1-4-6-8-9-10-11-14-17-22-30-38(44)41-32-24-23-29-37(42-39(45)31-20-7-5-2)40(46)47-36(3)28-21-16-13-12-15-18-25-33-43-34-26-19-27-35-43/h19,26-27,34-37H,4-18,20-25,28-33H2,1-3H3,(H-,41,42,44,45)/p+1/t36?,37-/m0/s1.
What are the key properties of 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate?
11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate has a molecular weight of 659.03 g/mol, XLogP of 9.30, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate is sourced from PubChem (CID 101258188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).