N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide

C15H25ClN8 — CID 164550773

IUPACN-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide
SMILES[H]/N=C(\N)N(/C(N)=N/CCCCCC/N=C/NN)c1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN8/c16-12-5-7-13(8-6-12)24(14(17)18)15(19)22-10-4-2-1-3-9-21-11-23-20/h5-8,11H,1-4,9-10,20H2,(H3,17,18)(H2,19,22)(H,21,23)
InChIKeyYBQVKEKRNBDCHU-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.41
Rot. Bonds9

About N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide

N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide (PubChem CID 164550773) has the molecular formula C15H25ClN8 and a molecular weight of 352.87 g/mol. Its IUPAC name is N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide
PubChem CID164550773
Molecular FormulaC15H25ClN8
Molecular Weight352.87 g/mol
Exact Mass352.19
IUPAC NameN-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide
SMILES[H]/N=C(\N)N(/C(N)=N/CCCCCC/N=C/NN)c1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN8/c16-12-5-7-13(8-6-12)24(14(17)18)15(19)22-10-4-2-1-3-9-21-11-23-20/h5-8,11H,1-4,9-10,20H2,(H3,17,18)(H2,19,22)(H,21,23)
InChIKeyYBQVKEKRNBDCHU-UHFFFAOYSA-N
XLogP1.41
TPSA141.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide?
The IUPAC name of N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide (CID 164550773) is N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide.
What is the SMILES notation for N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide?
The canonical SMILES for N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide is [H]/N=C(\N)N(/C(N)=N/CCCCCC/N=C/NN)c1ccc(Cl)cc1.
What is the InChIKey of N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide?
The InChIKey is YBQVKEKRNBDCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN8/c16-12-5-7-13(8-6-12)24(14(17)18)15(19)22-10-4-2-1-3-9-21-11-23-20/h5-8,11H,1-4,9-10,20H2,(H3,17,18)(H2,19,22)(H,21,23).
What are the key properties of N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide?
N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide has a molecular weight of 352.87 g/mol, XLogP of 1.41, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[6-[[amino-(N-carbamimidoyl-4-chloroanilino)methylidene]amino]hexyl]methanimidamide is sourced from PubChem (CID 164550773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).