1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide

C72H135N3O3 — CID 91581530

IUPAC1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCCCCCC=CCCCCCCCCNC(=O)C1(C)CC(C)(C(=O)NCCCCCCCCC=CCCCCCCCCCC)CC(C)(C(=O)NCCCCCCCCC=CCCCCCCCCCC)C1
InChIInChI=1S/C72H135N3O3/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-73-67(76)70(4)64-71(5,68(77)74-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66-72(6,65-70)69(78)75-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h34-39H,7-33,40-66H2,1-6H3,(H,73,76)(H,74,77)(H,75,78)
InChIKeyBOPMZUAFPGDTPV-UHFFFAOYSA-N
MW1090.89 g/mol
LogP21.99
Rot. Bonds57

About 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide (PubChem CID 91581530) has the molecular formula C72H135N3O3 and a molecular weight of 1090.89 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide
PubChem CID91581530
Molecular FormulaC72H135N3O3
Molecular Weight1090.89 g/mol
Exact Mass1090.05
IUPAC Name1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCCCCCC=CCCCCCCCCNC(=O)C1(C)CC(C)(C(=O)NCCCCCCCCC=CCCCCCCCCCC)CC(C)(C(=O)NCCCCCCCCC=CCCCCCCCCCC)C1
InChIInChI=1S/C72H135N3O3/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-73-67(76)70(4)64-71(5,68(77)74-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66-72(6,65-70)69(78)75-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h34-39H,7-33,40-66H2,1-6H3,(H,73,76)(H,74,77)(H,75,78)
InChIKeyBOPMZUAFPGDTPV-UHFFFAOYSA-N
XLogP21.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds57
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.89
LogP ≤ 521.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
1-octadec-9-enyl-3-propylurea
CID 85374995
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
4-bromo-N-octadec-9-enylbutanamide
CID 175604504

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide (CID 91581530) is 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide is CCCCCCCCCCC=CCCCCCCCCNC(=O)C1(C)CC(C)(C(=O)NCCCCCCCCC=CCCCCCCCCCC)CC(C)(C(=O)NCCCCCCCCC=CCCCCCCCCCC)C1.
What is the InChIKey of 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide?
The InChIKey is BOPMZUAFPGDTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H135N3O3/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-73-67(76)70(4)64-71(5,68(77)74-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66-72(6,65-70)69(78)75-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h34-39H,7-33,40-66H2,1-6H3,(H,73,76)(H,74,77)(H,75,78).
What are the key properties of 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide has a molecular weight of 1090.89 g/mol, XLogP of 21.99, 57 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(icos-9-enyl)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 91581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).