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

C18H24N10O7 — CID 131881797

IUPAC2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)
SMILESCC(=NN=C(N)N)c1ccc(Oc2ccc(C(C)=NN=C(N)N)cc2)cc1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=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)
InChIKeyGYDVYXRMJAHSRQ-UHFFFAOYSA-N
MW492.45 g/mol
LogP0.78
Rot. Bonds6

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 Name2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)
PubChem CID131881797
Molecular FormulaC18H24N10O7
Molecular Weight492.45 g/mol
Exact Mass492.18
IUPAC Name2-[1-[4-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine;bis(nitric acid)
SMILESCC(=NN=C(N)N)c1ccc(Oc2ccc(C(C)=NN=C(N)N)cc2)cc1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=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)
InChIKeyGYDVYXRMJAHSRQ-UHFFFAOYSA-N
XLogP0.78
TPSA289.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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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).