2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine

C22H22N8 — CID 171344509

IUPAC2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C\c1ccc(-c2cccc(-c3ccc(/C=N/N=C(N)N)cc3)c2)cc1
InChIInChI=1S/C22H22N8/c23-21(24)29-27-13-15-4-8-17(9-5-15)19-2-1-3-20(12-19)18-10-6-16(7-11-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/b27-13-,28-14+
InChIKeyLRQCOQKVMDNNTF-DYCUMYEBSA-N
MW398.47 g/mol
LogP2.24
Rot. Bonds6

About 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine

2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine (PubChem CID 171344509) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine
PubChem CID171344509
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C\c1ccc(-c2cccc(-c3ccc(/C=N/N=C(N)N)cc3)c2)cc1
InChIInChI=1S/C22H22N8/c23-21(24)29-27-13-15-4-8-17(9-5-15)19-2-1-3-20(12-19)18-10-6-16(7-11-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/b27-13-,28-14+
InChIKeyLRQCOQKVMDNNTF-DYCUMYEBSA-N
XLogP2.24
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine (CID 171344509) is 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine is NC(N)=N/N=C\c1ccc(-c2cccc(-c3ccc(/C=N/N=C(N)N)cc3)c2)cc1.
What is the InChIKey of 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine?
The InChIKey is LRQCOQKVMDNNTF-DYCUMYEBSA-N. The full InChI is InChI=1S/C22H22N8/c23-21(24)29-27-13-15-4-8-17(9-5-15)19-2-1-3-20(12-19)18-10-6-16(7-11-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/b27-13-,28-14+.
What are the key properties of 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine?
2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine has a molecular weight of 398.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 171344509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).