4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid

C32H51N7O2 — CID 22056928

IUPAC4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[H]/N=C(\N)c1ccc(/N=N/Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H36O2.C14H15N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h2-17H2,1H3,(H,19,20);1-8H,(H3,15,16)(H3,17,18)(H,19,20)
InChIKeyIHZYXOXYQXDFPG-UHFFFAOYSA-N
MW565.81 g/mol
LogP8.70
Rot. Bonds21

About 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid

4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid (PubChem CID 22056928) has the molecular formula C32H51N7O2 and a molecular weight of 565.81 g/mol. Its IUPAC name is 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid.

Molecular Properties

Compound Name4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
PubChem CID22056928
Molecular FormulaC32H51N7O2
Molecular Weight565.81 g/mol
Exact Mass565.41
IUPAC Name4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[H]/N=C(\N)c1ccc(/N=N/Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H36O2.C14H15N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h2-17H2,1H3,(H,19,20);1-8H,(H3,15,16)(H3,17,18)(H,19,20)
InChIKeyIHZYXOXYQXDFPG-UHFFFAOYSA-N
XLogP8.70
TPSA173.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 58.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-hexanoylbenzenecarboximidamide
CID 57228852
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]-2-methylbenzenecarboximidamide
CID 169205716
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
dodecanamide;hexanoic acid
CID 19807771
dodecanamide;dodecanoic acid
CID 23079031
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
(Z)-N-(4-carbamimidoylphenyl)-2-[(Z)-hexadec-7-enyl]icos-11-enamide
CID 138500389
CID 172852931
CID 172852931
nonanoic acid;pentanediamide
CID 175768289
carbamic acid;docosanoic acid
CID 170310073
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid?
The IUPAC name of 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid (CID 22056928) is 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid.
What is the SMILES notation for 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid?
The canonical SMILES for 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.[H]/N=C(\N)c1ccc(/N=N/Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid?
The InChIKey is IHZYXOXYQXDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C14H15N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h2-17H2,1H3,(H,19,20);1-8H,(H3,15,16)(H3,17,18)(H,19,20).
What are the key properties of 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid?
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid has a molecular weight of 565.81 g/mol, XLogP of 8.70, 21 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid is sourced from PubChem (CID 22056928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).