2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine

C22H26N12O2 — CID 135237476

IUPAC2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine
SMILESNC(N)=Nc1ccc(Oc2cccc(Oc3ccc(N=C(N)N)cc3N=C(N)N)c2)c(N=C(N)N)c1
InChIInChI=1S/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)
InChIKeyCYAWIQJMJIZONJ-UHFFFAOYSA-N
MW490.53 g/mol
LogP0.89
Rot. Bonds8

About 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine

2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine (PubChem CID 135237476) has the molecular formula C22H26N12O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine
PubChem CID135237476
Molecular FormulaC22H26N12O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine
SMILESNC(N)=Nc1ccc(Oc2cccc(Oc3ccc(N=C(N)N)cc3N=C(N)N)c2)c(N=C(N)N)c1
InChIInChI=1S/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)
InChIKeyCYAWIQJMJIZONJ-UHFFFAOYSA-N
XLogP0.89
TPSA276.06 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 50.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine?
The IUPAC name of 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine (CID 135237476) is 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine.
What is the SMILES notation for 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine?
The canonical SMILES for 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine is NC(N)=Nc1ccc(Oc2cccc(Oc3ccc(N=C(N)N)cc3N=C(N)N)c2)c(N=C(N)N)c1.
What is the InChIKey of 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine?
The InChIKey is CYAWIQJMJIZONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34).
What are the key properties of 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine?
2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine has a molecular weight of 490.53 g/mol, XLogP of 0.89, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2,4-bis(diaminomethylideneamino)phenoxy]phenoxy]-5-(diaminomethylideneamino)phenyl]guanidine is sourced from PubChem (CID 135237476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).