dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid

C20H23K2N6O5P — CID 68916236

About dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid

dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid (PubChem CID 68916236) has the molecular formula C20H23K2N6O5P and a molecular weight of 536.61 g/mol. Its IUPAC name is dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid.

Molecular Properties

• Compound Name: dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid
• PubChem CID: 68916236
• Molecular Formula: C20H23K2N6O5P
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.07
• IUPAC Name: dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid
• SMILES: CN(CC(=O)O)C(N)=NP(=O)([O-])[O-].NC1=NCC2c3ccccc3Cc3ccccc3N12.[K+].[K+]
• InChI: InChI=1S/C16H15N3.C4H10N3O5P.2K/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;1-7(2-3(8)9)4(5)6-13(10,11)12;;/h1-8,15H,9-10H2,(H2,17,18);2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;;2*+1/p-2
• InChIKey: ONKKBUDEBUODCE-UHFFFAOYSA-L
• XLogP: -6.38
• TPSA: 183.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	-6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid?

The IUPAC name of dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid (CID 68916236) is dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid.

What is the SMILES notation for dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid?

The canonical SMILES for dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid is CN(CC(=O)O)C(N)=NP(=O)([O-])[O-].NC1=NCC2c3ccccc3Cc3ccccc3N12.[K+].[K+].

What is the InChIKey of dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid?

The InChIKey is ONKKBUDEBUODCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15N3.C4H10N3O5P.2K/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;1-7(2-3(8)9)4(5)6-13(10,11)12;;/h1-8,15H,9-10H2,(H2,17,18);2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;/q;;2*+1/p-2.

What are the key properties of dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid?

dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid has a molecular weight of 536.61 g/mol, XLogP of -6.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;2-[methyl-(N'-phosphonatocarbamimidoyl)amino]acetic acid is sourced from PubChem (CID 68916236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).