2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate

C54H99N2O5+ — CID 20598378

IUPAC2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCCC)C(=O)CC[n+]1ccc(C(C)CC)cc1
InChIInChI=1S/C54H99N2O5/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-53(58)60-48-46-56(52(57)42-45-55-43-40-51(41-44-55)50(4)7-3)47-49-61-54(59)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h40-41,43-44,50H,5-39,42,45-49H2,1-4H3/q+1
InChIKeyORZHTRGGQPGMQD-UHFFFAOYSA-N
MW856.39 g/mol
LogP15.10
Rot. Bonds45

About 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate

2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate (PubChem CID 20598378) has the molecular formula C54H99N2O5+ and a molecular weight of 856.39 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate
PubChem CID20598378
Molecular FormulaC54H99N2O5+
Molecular Weight856.39 g/mol
Exact Mass855.75
IUPAC Name2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCCC)C(=O)CC[n+]1ccc(C(C)CC)cc1
InChIInChI=1S/C54H99N2O5/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-53(58)60-48-46-56(52(57)42-45-55-43-40-51(41-44-55)50(4)7-3)47-49-61-54(59)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h40-41,43-44,50H,5-39,42,45-49H2,1-4H3/q+1
InChIKeyORZHTRGGQPGMQD-UHFFFAOYSA-N
XLogP15.10
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.39
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate with MolForge

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Related Compounds

2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
[2-[bis(2-tetradecanoyloxyethyl)amino]-2-oxoethyl]-dimethylazanium chloride
CID 162137996
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
CID 91705306
3-methylpentyl dodecanoate
CID 102295141
5-phenylhexyl hexanoate
CID 101292580
2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate
CID 88931085
N,N-dioctadecyl-3-[4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanamide
CID 102011282
2-[dodecanoyl(methyl)amino]ethyl dodecanoate
CID 87794388

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate?
The IUPAC name of 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate (CID 20598378) is 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate.
What is the SMILES notation for 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate?
The canonical SMILES for 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCCC)C(=O)CC[n+]1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate?
The InChIKey is ORZHTRGGQPGMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99N2O5/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-53(58)60-48-46-56(52(57)42-45-55-43-40-51(41-44-55)50(4)7-3)47-49-61-54(59)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h40-41,43-44,50H,5-39,42,45-49H2,1-4H3/q+1.
What are the key properties of 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate?
2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate has a molecular weight of 856.39 g/mol, XLogP of 15.10, 45 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylpyridin-1-ium-1-yl)propanoyl-(2-nonadecanoyloxyethyl)amino]ethyl nonadecanoate is sourced from PubChem (CID 20598378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).