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

C18H25N8O7P — CID 69304216

IUPAC2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid
SMILESCC(=O)NCC(=O)O.O=P(O)(O)O.[H]/N=C(\N)c1ccc(/N=N/Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C14H15N7.C4H7NO3.H3O4P/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;1-3(6)5-2-4(7)8;1-5(2,3)4/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2H2,1H3,(H,5,6)(H,7,8);(H3,1,2,3,4)
InChIKeyDIJVYECQLJHXKY-UHFFFAOYSA-N
MW496.42 g/mol
LogP0.64
Rot. Bonds7

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

2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid (PubChem CID 69304216) has the molecular formula C18H25N8O7P and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid.

Molecular Properties

Compound Name2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid
PubChem CID69304216
Molecular FormulaC18H25N8O7P
Molecular Weight496.42 g/mol
Exact Mass496.16
IUPAC Name2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid
SMILESCC(=O)NCC(=O)O.O=P(O)(O)O.[H]/N=C(\N)c1ccc(/N=N/Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C14H15N7.C4H7NO3.H3O4P/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;1-3(6)5-2-4(7)8;1-5(2,3)4/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2H2,1H3,(H,5,6)(H,7,8);(H3,1,2,3,4)
InChIKeyDIJVYECQLJHXKY-UHFFFAOYSA-N
XLogP0.64
TPSA280.65 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 50.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
CID 22056928
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]-2-methylbenzenecarboximidamide
CID 169205716
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;bis(piperidine);platinum(2+);dihydrochloride
CID 24901072
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
CID 54604549
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
4-[(4-carbamimidoylphenyl)iminomethylamino]benzenecarboximidamide
CID 71586518
N'-phenyl-4-[2-[4-(N'-phenylcarbamimidoyl)phenyl]iminohydrazinyl]benzenecarboximidamide
CID 176870941
4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide
CID 118687537

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid?
The IUPAC name of 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid (CID 69304216) is 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid.
What is the SMILES notation for 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid?
The canonical SMILES for 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid is CC(=O)NCC(=O)O.O=P(O)(O)O.[H]/N=C(\N)c1ccc(/N=N/Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid?
The InChIKey is DIJVYECQLJHXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7.C4H7NO3.H3O4P/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;1-3(6)5-2-4(7)8;1-5(2,3)4/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2H2,1H3,(H,5,6)(H,7,8);(H3,1,2,3,4).
What are the key properties of 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid?
2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid has a molecular weight of 496.42 g/mol, XLogP of 0.64, 7 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid is sourced from PubChem (CID 69304216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).