ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate

C36H65N4O4+ — CID 23251862

IUPACethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCCC(NC(=O)NCCCCCCCCCC[n+]1ccccc1)C(=O)OCC
InChIInChI=1S/C36H64N4O4/c1-3-5-6-7-8-9-12-15-19-27-34(41)37-28-22-20-26-33(35(42)44-4-2)39-36(43)38-29-21-16-13-10-11-14-17-23-30-40-31-24-18-25-32-40/h18,24-25,31-33H,3-17,19-23,26-30H2,1-2H3,(H2-,37,38,39,41,43)/p+1
InChIKeyGOZPDIULSKGYRK-UHFFFAOYSA-O
MW617.94 g/mol
LogP7.53
Rot. Bonds29

About ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate

ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate (PubChem CID 23251862) has the molecular formula C36H65N4O4+ and a molecular weight of 617.94 g/mol. Its IUPAC name is ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
PubChem CID23251862
Molecular FormulaC36H65N4O4+
Molecular Weight617.94 g/mol
Exact Mass617.50
IUPAC Nameethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCCC(NC(=O)NCCCCCCCCCC[n+]1ccccc1)C(=O)OCC
InChIInChI=1S/C36H64N4O4/c1-3-5-6-7-8-9-12-15-19-27-34(41)37-28-22-20-26-33(35(42)44-4-2)39-36(43)38-29-21-16-13-10-11-14-17-23-30-40-31-24-18-25-32-40/h18,24-25,31-33H,3-17,19-23,26-30H2,1-2H3,(H2-,37,38,39,41,43)/p+1
InChIKeyGOZPDIULSKGYRK-UHFFFAOYSA-O
XLogP7.53
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.94
LogP ≤ 57.53
H-Bond Donors ≤ 53
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

ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl (2S)-6-(dodecanoylamino)-2-[11-(4-methylpyridin-1-ium-1-yl)undecanoylamino]hexanoate
CID 101228808
11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258188
ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
CID 101228814
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
CID 101124924
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 132839555
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate?
The IUPAC name of ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate (CID 23251862) is ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate.
What is the SMILES notation for ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate?
The canonical SMILES for ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCCC(NC(=O)NCCCCCCCCCC[n+]1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate?
The InChIKey is GOZPDIULSKGYRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H64N4O4/c1-3-5-6-7-8-9-12-15-19-27-34(41)37-28-22-20-26-33(35(42)44-4-2)39-36(43)38-29-21-16-13-10-11-14-17-23-30-40-31-24-18-25-32-40/h18,24-25,31-33H,3-17,19-23,26-30H2,1-2H3,(H2-,37,38,39,41,43)/p+1.
What are the key properties of ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate?
ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate has a molecular weight of 617.94 g/mol, XLogP of 7.53, 29 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate is sourced from PubChem (CID 23251862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).