1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C50H89N3O6 — CID 174880261

IUPAC1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCCCCCCCCCCC(=O)C1=NC(N)(C(=O)CCCCCCCCCCCCCCCCC)CN1CC
InChIInChI=1S/C41H79N3O2.C9H10O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(45)40-43-41(42,37-44(40)6-3)39(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h4-37,42H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeySJTZUQSBRPPEHI-UHFFFAOYSA-N
MW828.28 g/mol
LogP13.08
Rot. Bonds37

About 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174880261) has the molecular formula C50H89N3O6 and a molecular weight of 828.28 g/mol. Its IUPAC name is 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174880261
Molecular FormulaC50H89N3O6
Molecular Weight828.28 g/mol
Exact Mass827.68
IUPAC Name1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCCCCCCCCCCC(=O)C1=NC(N)(C(=O)CCCCCCCCCCCCCCCCC)CN1CC
InChIInChI=1S/C41H79N3O2.C9H10O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(45)40-43-41(42,37-44(40)6-3)39(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h4-37,42H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeySJTZUQSBRPPEHI-UHFFFAOYSA-N
XLogP13.08
TPSA150.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.28
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid with MolForge

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Related Compounds

(Z)-1-(5-amino-3-ethyl-2-octadecyl-4H-imidazol-5-yl)octadec-9-en-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174377442
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174748475
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine
CID 174601188
1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158384534

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174880261) is 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCCCCCCCCCCCC(=O)C1=NC(N)(C(=O)CCCCCCCCCCCCCCCCC)CN1CC.
What is the InChIKey of 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SJTZUQSBRPPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N3O2.C9H10O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(45)40-43-41(42,37-44(40)6-3)39(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h4-37,42H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 828.28 g/mol, XLogP of 13.08, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-ethyl-5-octadecanoyl-4H-imidazol-2-yl)octadecan-1-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174880261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).