(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

C50H89N3O5 — CID 174377442

IUPAC(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
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCC/C=C\CCCCCCCC(=O)C1(N)CN(CC)C(CCCCCCCCCCCCCCCCCC)=N1
InChIInChI=1S/C41H79N3O.C9H10O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-41(42,38-44(40)6-3)39(45)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/h20,22H,4-19,21,23-38,42H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/b22-20-;
InChIKeyVJJKRJPTYIMOME-KGYDJYTLSA-N
MW812.28 g/mol
LogP13.68
Rot. Bonds36

About (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

(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 (PubChem CID 174377442) has the molecular formula C50H89N3O5 and a molecular weight of 812.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174377442
Molecular FormulaC50H89N3O5
Molecular Weight812.28 g/mol
Exact Mass811.68
IUPAC Name(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
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCC/C=C\CCCCCCCC(=O)C1(N)CN(CC)C(CCCCCCCCCCCCCCCCCC)=N1
InChIInChI=1S/C41H79N3O.C9H10O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-41(42,38-44(40)6-3)39(45)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/h20,22H,4-19,21,23-38,42H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/b22-20-;
InChIKeyVJJKRJPTYIMOME-KGYDJYTLSA-N
XLogP13.68
TPSA133.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.28
LogP ≤ 513.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174748475
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700
1-ethyl-2,3-dihydro-1λ5-phosphole 1-oxide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158384534
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
diethyl 2-acetamidopropanedioate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl prop-2-enoate
CID 174542055

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCCCCC/C=C\CCCCCCCC(=O)C1(N)CN(CC)C(CCCCCCCCCCCCCCCCCC)=N1.
What is the InChIKey of (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?
The InChIKey is VJJKRJPTYIMOME-KGYDJYTLSA-N. The full InChI is InChI=1S/C41H79N3O.C9H10O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-43-41(42,38-44(40)6-3)39(45)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/h20,22H,4-19,21,23-38,42H2,1-3H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/b22-20-;.
What are the key properties of (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?
(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 has a molecular weight of 812.28 g/mol, XLogP of 13.68, 36 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174377442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).