1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide

C69H129N3O3 — CID 87832718

IUPAC1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCCCCC/C=C\CCCCCCCCNC(=O)C1CC(C(=O)NCCCCCCCC/C=C\CCCCCCCCCC)CC(C(=O)NCCCCCCCC/C=C\CCCCCCCCCC)C1
InChIInChI=1S/C69H129N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-70-67(73)64-61-65(68(74)71-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-66(62-64)69(75)72-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h31-36,64-66H,4-30,37-63H2,1-3H3,(H,70,73)(H,71,74)(H,72,75)/b34-31-,35-32-,36-33-
InChIKeyQDISNYGHNXVANY-TUIVHVJNSA-N
MW1048.81 g/mol
LogP20.82
Rot. Bonds57

About 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide (PubChem CID 87832718) has the molecular formula C69H129N3O3 and a molecular weight of 1048.81 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
PubChem CID87832718
Molecular FormulaC69H129N3O3
Molecular Weight1048.81 g/mol
Exact Mass1048.00
IUPAC Name1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCCCCC/C=C\CCCCCCCCNC(=O)C1CC(C(=O)NCCCCCCCC/C=C\CCCCCCCCCC)CC(C(=O)NCCCCCCCC/C=C\CCCCCCCCCC)C1
InChIInChI=1S/C69H129N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-70-67(73)64-61-65(68(74)71-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-66(62-64)69(75)72-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h31-36,64-66H,4-30,37-63H2,1-3H3,(H,70,73)(H,71,74)(H,72,75)/b34-31-,35-32-,36-33-
InChIKeyQDISNYGHNXVANY-TUIVHVJNSA-N
XLogP20.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds57
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.81
LogP ≤ 520.82
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'}

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Related Compounds

1-N,3-N,5-N-tris(icos-9-enyl)cyclohexane-1,3,5-tricarboxamide
CID 91306544
cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 69431968
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(Z)-N-dodecyldocos-13-enamide
CID 87733981
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
1-octadec-9-enyl-3-propylurea
CID 85374995

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide (CID 87832718) is 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide is CCCCCCCCCC/C=C\CCCCCCCCNC(=O)C1CC(C(=O)NCCCCCCCC/C=C\CCCCCCCCCC)CC(C(=O)NCCCCCCCC/C=C\CCCCCCCCCC)C1.
What is the InChIKey of 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide?
The InChIKey is QDISNYGHNXVANY-TUIVHVJNSA-N. The full InChI is InChI=1S/C69H129N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-70-67(73)64-61-65(68(74)71-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-66(62-64)69(75)72-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h31-36,64-66H,4-30,37-63H2,1-3H3,(H,70,73)(H,71,74)(H,72,75)/b34-31-,35-32-,36-33-.
What are the key properties of 1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide has a molecular weight of 1048.81 g/mol, XLogP of 20.82, 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[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 87832718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).