4-octadecylimino-1H-diazete-3-carboxylic acid

C21H39N3O2 — CID 162156753

IUPAC4-octadecylimino-1H-diazete-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC/N=C1\NN=C1C(=O)O
InChIInChI=1S/C21H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20-19(21(25)26)23-24-20/h2-18H2,1H3,(H,22,24)(H,25,26)
InChIKeyBFUIYRPJTDRZSF-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.69
Rot. Bonds18

About 4-octadecylimino-1H-diazete-3-carboxylic acid

4-octadecylimino-1H-diazete-3-carboxylic acid (PubChem CID 162156753) has the molecular formula C21H39N3O2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 4-octadecylimino-1H-diazete-3-carboxylic acid.

Molecular Properties

Compound Name4-octadecylimino-1H-diazete-3-carboxylic acid
PubChem CID162156753
Molecular FormulaC21H39N3O2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC Name4-octadecylimino-1H-diazete-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCC/N=C1\NN=C1C(=O)O
InChIInChI=1S/C21H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20-19(21(25)26)23-24-20/h2-18H2,1H3,(H,22,24)(H,25,26)
InChIKeyBFUIYRPJTDRZSF-UHFFFAOYSA-N
XLogP5.69
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
acetic acid;nonane
CID 174272180
2-dodecyliminopropanedioic acid
CID 10290398
decane;phthalic acid
CID 158763790
carbonic acid;bis(hexane)
CID 173367789
2-tetradecyliminoacetic acid
CID 88692071
decane;propanoic acid
CID 158826686
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
2-methylprop-2-enoic acid;octacosane
CID 158715869
erbium;tris(octadecanoic acid)
CID 141163787
oxalic acid;2-tetradecylguanidine
CID 88685065

Frequently Asked Questions

What is the IUPAC name of 4-octadecylimino-1H-diazete-3-carboxylic acid?
The IUPAC name of 4-octadecylimino-1H-diazete-3-carboxylic acid (CID 162156753) is 4-octadecylimino-1H-diazete-3-carboxylic acid.
What is the SMILES notation for 4-octadecylimino-1H-diazete-3-carboxylic acid?
The canonical SMILES for 4-octadecylimino-1H-diazete-3-carboxylic acid is CCCCCCCCCCCCCCCCCC/N=C1\NN=C1C(=O)O.
What is the InChIKey of 4-octadecylimino-1H-diazete-3-carboxylic acid?
The InChIKey is BFUIYRPJTDRZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20-19(21(25)26)23-24-20/h2-18H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-octadecylimino-1H-diazete-3-carboxylic acid?
4-octadecylimino-1H-diazete-3-carboxylic acid has a molecular weight of 365.56 g/mol, XLogP of 5.69, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecylimino-1H-diazete-3-carboxylic acid is sourced from PubChem (CID 162156753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).