cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide

C51H97N3O3 — CID 69431968

IUPACcis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C1C[C@@H](C(=O)NCCCCCCCCCCCC)C[C@@H](C(=O)NCCCCCCCCCCCC)C1
InChIInChI=1S/C51H97N3O3/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-54-51(57)48-44-46(49(55)52-40-37-34-31-28-20-17-14-11-8-5-2)43-47(45-48)50(56)53-41-38-35-32-29-21-18-15-12-9-6-3/h23-24,46-48H,4-22,25-45H2,1-3H3,(H,52,55)(H,53,56)(H,54,57)/b24-23-/t46-,47+,48?
InChIKeyWEBZDKHILDGBKH-YHHXHJCBSA-N
MW800.35 g/mol
LogP14.25
Rot. Bonds41

About cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide

cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide (PubChem CID 69431968) has the molecular formula C51H97N3O3 and a molecular weight of 800.35 g/mol. Its IUPAC name is cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Namecis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
PubChem CID69431968
Molecular FormulaC51H97N3O3
Molecular Weight800.35 g/mol
Exact Mass799.75
IUPAC Namecis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)C1C[C@@H](C(=O)NCCCCCCCCCCCC)C[C@@H](C(=O)NCCCCCCCCCCCC)C1
InChIInChI=1S/C51H97N3O3/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-54-51(57)48-44-46(49(55)52-40-37-34-31-28-20-17-14-11-8-5-2)43-47(45-48)50(56)53-41-38-35-32-29-21-18-15-12-9-6-3/h23-24,46-48H,4-22,25-45H2,1-3H3,(H,52,55)(H,53,56)(H,54,57)/b24-23-/t46-,47+,48?
InChIKeyWEBZDKHILDGBKH-YHHXHJCBSA-N
XLogP14.25
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.35
LogP ≤ 514.25
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 cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide with MolForge

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Related Compounds

1-N,3-N,5-N-tris(icos-9-enyl)cyclohexane-1,3,5-tricarboxamide
CID 91306544
1-N,3-N,5-N-tris[(Z)-icos-9-enyl]cyclohexane-1,3,5-tricarboxamide
CID 87832718
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
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
1-octadec-9-enyl-3-propylurea
CID 85374995
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide?
The IUPAC name of cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide (CID 69431968) is cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)C1C[C@@H](C(=O)NCCCCCCCCCCCC)C[C@@H](C(=O)NCCCCCCCCCCCC)C1.
What is the InChIKey of cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide?
The InChIKey is WEBZDKHILDGBKH-YHHXHJCBSA-N. The full InChI is InChI=1S/C51H97N3O3/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-54-51(57)48-44-46(49(55)52-40-37-34-31-28-20-17-14-11-8-5-2)43-47(45-48)50(56)53-41-38-35-32-29-21-18-15-12-9-6-3/h23-24,46-48H,4-22,25-45H2,1-3H3,(H,52,55)(H,53,56)(H,54,57)/b24-23-/t46-,47+,48?.
What are the key properties of cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide?
cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide has a molecular weight of 800.35 g/mol, XLogP of 14.25, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-1-N,5-N-didodecyl-3-N-[(Z)-octadec-9-enyl]cyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 69431968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).