2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)

C18H24N10O7 — CID 131881797

About 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)

2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid) (PubChem CID 131881797) has the molecular formula C18H24N10O7 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid).

Molecular Properties

• Compound Name: 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)
• PubChem CID: 131881797
• Molecular Formula: C18H24N10O7
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)
• SMILES: CC(=NN=C(N)N)c1ccc(Oc2ccc(C(C)=NN=C(N)N)cc2)cc1.O=[N+]([O-])O.O=[N+]([O-])O
• InChI: InChI=1S/C18H22N8O.2HNO3/c1-11(23-25-17(19)20)13-3-7-15(8-4-13)27-16-9-5-14(6-10-16)12(2)24-26-18(21)22;2*2-1(3)4/h3-10H,1-2H3,(H4,19,20,25)(H4,21,22,26);2*(H,2,3,4)
• InChIKey: GYDVYXRMJAHSRQ-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 289.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)?

The IUPAC name of 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid) (CID 131881797) is 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid).

What is the SMILES notation for 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)?

The canonical SMILES for 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid) is CC(=NN=C(N)N)c1ccc(Oc2ccc(C(C)=NN=C(N)N)cc2)cc1.O=[N+]([O-])O.O=[N+]([O-])O.

What is the InChIKey of 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)?

The InChIKey is GYDVYXRMJAHSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O.2HNO3/c1-11(23-25-17(19)20)13-3-7-15(8-4-13)27-16-9-5-14(6-10-16)12(2)24-26-18(21)22;2*2-1(3)4/h3-10H,1-2H3,(H4,19,20,25)(H4,21,22,26);2*(H,2,3,4).

What are the key properties of 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)?

2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid) has a molecular weight of 492.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid) is sourced from PubChem (CID 131881797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).