N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide

C49H86N6O2 — CID 74060930

IUPACN-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide
SMILESCCCCCCCC=CCCCCCCCCNC(=O)c1nc(-c2nc(C(=O)NCCCCCCCCC=CCCCCCCCC)c(CCC)[nH]2)[nH]c1CCC
InChIInChI=1S/C49H86N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-51-49(57)45-43(39-8-4)53-47(55-45)46-52-42(38-7-3)44(54-46)48(56)50-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h20-23H,5-19,24-41H2,1-4H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55)
InChIKeyNDFRDPZIVMLSHP-UHFFFAOYSA-N
MW791.27 g/mol
LogP13.85
Rot. Bonds38

About N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide

N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide (PubChem CID 74060930) has the molecular formula C49H86N6O2 and a molecular weight of 791.27 g/mol. Its IUPAC name is N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide
PubChem CID74060930
Molecular FormulaC49H86N6O2
Molecular Weight791.27 g/mol
Exact Mass790.68
IUPAC NameN-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide
SMILESCCCCCCCC=CCCCCCCCCNC(=O)c1nc(-c2nc(C(=O)NCCCCCCCCC=CCCCCCCCC)c(CCC)[nH]2)[nH]c1CCC
InChIInChI=1S/C49H86N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-51-49(57)45-43(39-8-4)53-47(55-45)46-52-42(38-7-3)44(54-46)48(56)50-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h20-23H,5-19,24-41H2,1-4H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55)
InChIKeyNDFRDPZIVMLSHP-UHFFFAOYSA-N
XLogP13.85
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.27
LogP ≤ 513.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-octadec-9-enylbenzamide
CID 54554566
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
4-N,5-N,10-N,11-N,16-N,17-N-hexahexyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-4,5,10,11,16,17-hexacarboxamide
CID 14294049
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
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
1-octadec-9-enyl-3-propylurea
CID 85374995
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide (CID 74060930) is N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide is CCCCCCCC=CCCCCCCCCNC(=O)c1nc(-c2nc(C(=O)NCCCCCCCCC=CCCCCCCCC)c(CCC)[nH]2)[nH]c1CCC.
What is the InChIKey of N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide?
The InChIKey is NDFRDPZIVMLSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-51-49(57)45-43(39-8-4)53-47(55-45)46-52-42(38-7-3)44(54-46)48(56)50-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h20-23H,5-19,24-41H2,1-4H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55).
What are the key properties of N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide?
N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide has a molecular weight of 791.27 g/mol, XLogP of 13.85, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptadec-9-enyl-2-[4-(octadec-9-enylcarbamoyl)-5-propyl-1H-imidazol-2-yl]-5-propyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 74060930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).