undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate

C52H90N4O4 — CID 177302508

IUPACundecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCCCC)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C52H90N4O4/c1-3-5-7-9-11-13-15-23-33-45-59-51(57)37-25-19-17-21-31-41-55(43-44-56(47-49-35-27-29-39-53-49)48-50-36-28-30-40-54-50)42-32-22-18-20-26-38-52(58)60-46-34-24-16-14-12-10-8-6-4-2/h27-30,35-36,39-40H,3-26,31-34,37-38,41-48H2,1-2H3
InChIKeySYINABBRXQLPLK-UHFFFAOYSA-N
MW835.32 g/mol
LogP13.61
Rot. Bonds43

About undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate

undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate (PubChem CID 177302508) has the molecular formula C52H90N4O4 and a molecular weight of 835.32 g/mol. Its IUPAC name is undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate.

Molecular Properties

Compound Nameundecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
PubChem CID177302508
Molecular FormulaC52H90N4O4
Molecular Weight835.32 g/mol
Exact Mass834.70
IUPAC Nameundecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCCCC)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C52H90N4O4/c1-3-5-7-9-11-13-15-23-33-45-59-51(57)37-25-19-17-21-31-41-55(43-44-56(47-49-35-27-29-39-53-49)48-50-36-28-30-40-54-50)42-32-22-18-20-26-38-52(58)60-46-34-24-16-14-12-10-8-6-4-2/h27-30,35-36,39-40H,3-26,31-34,37-38,41-48H2,1-2H3
InChIKeySYINABBRXQLPLK-UHFFFAOYSA-N
XLogP13.61
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.32
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate 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

methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
3-[bis(pyridin-2-ylmethyl)amino]-N-octadecylpropanamide
CID 10885861
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758

Frequently Asked Questions

What is the IUPAC name of undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate?
The IUPAC name of undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate (CID 177302508) is undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate.
What is the SMILES notation for undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate?
The canonical SMILES for undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCCCCCCCCC)CCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate?
The InChIKey is SYINABBRXQLPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90N4O4/c1-3-5-7-9-11-13-15-23-33-45-59-51(57)37-25-19-17-21-31-41-55(43-44-56(47-49-35-27-29-39-53-49)48-50-36-28-30-40-54-50)42-32-22-18-20-26-38-52(58)60-46-34-24-16-14-12-10-8-6-4-2/h27-30,35-36,39-40H,3-26,31-34,37-38,41-48H2,1-2H3.
What are the key properties of undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate?
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate has a molecular weight of 835.32 g/mol, XLogP of 13.61, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate is sourced from PubChem (CID 177302508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).