2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine

C7H14N10 — CID 138749401

IUPAC2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine
SMILESN#CN/C(=N\CNC/N=C(\N)NC#N)NCN
InChIInChI=1S/C7H14N10/c8-1-13-6(11)16-4-12-5-17-7(14-2-9)15-3-10/h12H,2,4-5,9H2,(H3,11,13,16)(H2,14,15,17)
InChIKeyNQLWWUUGFITFAB-UHFFFAOYSA-N
MW238.26 g/mol
LogP-3.19
Rot. Bonds5

About 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine

2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine (PubChem CID 138749401) has the molecular formula C7H14N10 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine.

Molecular Properties

Compound Name2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine
PubChem CID138749401
Molecular FormulaC7H14N10
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC Name2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine
SMILESN#CN/C(=N\CNC/N=C(\N)NC#N)NCN
InChIInChI=1S/C7H14N10/c8-1-13-6(11)16-4-12-5-17-7(14-2-9)15-3-10/h12H,2,4-5,9H2,(H3,11,13,16)(H2,14,15,17)
InChIKeyNQLWWUUGFITFAB-UHFFFAOYSA-N
XLogP-3.19
TPSA172.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.26
LogP ≤ 5-3.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine?
The IUPAC name of 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine (CID 138749401) is 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine.
What is the SMILES notation for 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine?
The canonical SMILES for 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine is N#CN/C(=N\CNC/N=C(\N)NC#N)NCN.
What is the InChIKey of 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine?
The InChIKey is NQLWWUUGFITFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N10/c8-1-13-6(11)16-4-12-5-17-7(14-2-9)15-3-10/h12H,2,4-5,9H2,(H3,11,13,16)(H2,14,15,17).
What are the key properties of 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine?
2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine has a molecular weight of 238.26 g/mol, XLogP of -3.19, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine is sourced from PubChem (CID 138749401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).