(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine

C12H22N12 — CID 176525520

IUPAC(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine
SMILES[C-]#[N+]/N=C(N)/N=C(\N)NCCCCCC/N=C(N)/N=C(\N)NC#N
InChIInChI=1S/C12H22N12/c1-18-24-12(17)23-10(15)20-7-5-3-2-4-6-19-9(14)22-11(16)21-8-13/h2-7H2,(H5,14,16,19,21,22)(H5,15,17,20,23,24)
InChIKeyAHXVPDXNDZWAEZ-UHFFFAOYSA-N
MW334.39 g/mol
LogP-1.70
Rot. Bonds7

About (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine

(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine (PubChem CID 176525520) has the molecular formula C12H22N12 and a molecular weight of 334.39 g/mol. Its IUPAC name is (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine
PubChem CID176525520
Molecular FormulaC12H22N12
Molecular Weight334.39 g/mol
Exact Mass334.21
IUPAC Name(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine
SMILES[C-]#[N+]/N=C(N)/N=C(\N)NCCCCCC/N=C(N)/N=C(\N)NC#N
InChIInChI=1S/C12H22N12/c1-18-24-12(17)23-10(15)20-7-5-3-2-4-6-19-9(14)22-11(16)21-8-13/h2-7H2,(H5,14,16,19,21,22)(H5,15,17,20,23,24)
InChIKeyAHXVPDXNDZWAEZ-UHFFFAOYSA-N
XLogP-1.70
TPSA205.73 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.39
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[6-[[amino-(cyanoamino)methylidene]amino]hexylamino]methylidene]-2-(7-aminoheptyl)guanidine
CID 176524346
(1E)-1-[amino-[6-(diaminomethylideneamino)hexylamino]methylidene]-2-[6-(diaminomethylideneamino)hexyl]guanidine
CID 176538744
1-[6-[[amino-(cyanoamino)methylidene]amino]hexyl]-2-cyanoguanidine
CID 176517039
2-(6-carbamimidamidohexyl)-1-cyanoguanidine
CID 176546132
N'-[6-[[(E)-N'-[N'-[6-[(N'-methylcarbamimidoyl)amino]hexyl]carbamimidoyl]carbamimidoyl]amino]hexyl]ethanimidamide;hydrochloride
CID 176529888
N-[6-[[amino-(cyanoamino)methylidene]amino]hexyl]-2,2-dimethylpropanamide
CID 169436852
2-[7-[[amino-(diaminomethylideneamino)methylidene]amino]heptyl]-1-(diaminomethylidene)guanidine
CID 22639457
2-[5-[[amino-(diaminomethylideneamino)methylidene]amino]pentyl]-1-(diaminomethylidene)guanidine
CID 22639468
2-[6-[[amino-(diaminomethylideneamino)methylidene]amino]hexyl]-1-(diaminomethylidene)guanidine
CID 516375
N'-cyanomethanimidamide;1-cyano-2-[8-(methylamino)octyl]guanidine
CID 176680168
1-cyano-2-(4-sulfanylidenebutyl)guanidine
CID 22712754
2-[3-[3-[[amino-(cyanoamino)methylidene]amino]propyl-methylamino]propyl]-1-cyanoguanidine
CID 71325810

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine?
The IUPAC name of (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine (CID 176525520) is (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine.
What is the SMILES notation for (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine?
The canonical SMILES for (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine is [C-]#[N+]/N=C(N)/N=C(\N)NCCCCCC/N=C(N)/N=C(\N)NC#N.
What is the InChIKey of (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine?
The InChIKey is AHXVPDXNDZWAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N12/c1-18-24-12(17)23-10(15)20-7-5-3-2-4-6-19-9(14)22-11(16)21-8-13/h2-7H2,(H5,14,16,19,21,22)(H5,15,17,20,23,24).
What are the key properties of (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine?
(1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine has a molecular weight of 334.39 g/mol, XLogP of -1.70, 7 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[6-[[amino-[(E)-[amino-(cyanoamino)methylidene]amino]methylidene]amino]hexylamino]methylidene]-2-isocyanoguanidine is sourced from PubChem (CID 176525520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).