N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide

C57H94N2O6 — CID 87119815

IUPACN-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C2OCC3(CO2)COC(c2ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc2)OC3)cc1
InChIInChI=1S/C57H94N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58-53(60)49-35-39-51(40-36-49)55-62-45-57(46-63-55)47-64-56(65-48-57)52-41-37-50(38-42-52)54(61)59-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,55-56H,3-34,43-48H2,1-2H3,(H,58,60)(H,59,61)
InChIKeyXDVZMXVMSOUEJF-UHFFFAOYSA-N
MW903.39 g/mol
LogP15.45
Rot. Bonds38

About N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide

N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide (PubChem CID 87119815) has the molecular formula C57H94N2O6 and a molecular weight of 903.39 g/mol. Its IUPAC name is N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide.

Molecular Properties

Compound NameN-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
PubChem CID87119815
Molecular FormulaC57H94N2O6
Molecular Weight903.39 g/mol
Exact Mass902.71
IUPAC NameN-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C2OCC3(CO2)COC(c2ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc2)OC3)cc1
InChIInChI=1S/C57H94N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58-53(60)49-35-39-51(40-36-49)55-62-45-57(46-63-55)47-64-56(65-48-57)52-41-37-50(38-42-52)54(61)59-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,55-56H,3-34,43-48H2,1-2H3,(H,58,60)(H,59,61)
InChIKeyXDVZMXVMSOUEJF-UHFFFAOYSA-N
XLogP15.45
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.39
LogP ≤ 515.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
CID 66710204
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-decyl-4-sulfanylbenzamide
CID 107032455
4-bromo-N-hexadecylbenzamide
CID 54791037
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
4-bromo-N-pentylbenzamide
CID 4167913

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
The IUPAC name of N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide (CID 87119815) is N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide.
What is the SMILES notation for N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
The canonical SMILES for N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C2OCC3(CO2)COC(c2ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc2)OC3)cc1.
What is the InChIKey of N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
The InChIKey is XDVZMXVMSOUEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58-53(60)49-35-39-51(40-36-49)55-62-45-57(46-63-55)47-64-56(65-48-57)52-41-37-50(38-42-52)54(61)59-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,55-56H,3-34,43-48H2,1-2H3,(H,58,60)(H,59,61).
What are the key properties of N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide has a molecular weight of 903.39 g/mol, XLogP of 15.45, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide is sourced from PubChem (CID 87119815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).