N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide

C6H13N5 — CID 142610442

IUPACN'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide
SMILESC=C(N)/C(N)=C(N)\N=C(/C)N
InChIInChI=1S/C6H13N5/c1-3(7)5(9)6(10)11-4(2)8/h1,7,9-10H2,2H3,(H2,8,11)/b6-5+
InChIKeySGGXCOZYYYVSSW-AATRIKPKSA-N
MW155.20 g/mol
LogP-1.08
Rot. Bonds2

About N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide

N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide (PubChem CID 142610442) has the molecular formula C6H13N5 and a molecular weight of 155.20 g/mol. Its IUPAC name is N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide
PubChem CID142610442
Molecular FormulaC6H13N5
Molecular Weight155.20 g/mol
Exact Mass155.12
IUPAC NameN'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide
SMILESC=C(N)/C(N)=C(N)\N=C(/C)N
InChIInChI=1S/C6H13N5/c1-3(7)5(9)6(10)11-4(2)8/h1,7,9-10H2,2H3,(H2,8,11)/b6-5+
InChIKeySGGXCOZYYYVSSW-AATRIKPKSA-N
XLogP-1.08
TPSA116.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-1.08
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide?
The IUPAC name of N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide (CID 142610442) is N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide is C=C(N)/C(N)=C(N)\N=C(/C)N.
What is the InChIKey of N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide?
The InChIKey is SGGXCOZYYYVSSW-AATRIKPKSA-N. The full InChI is InChI=1S/C6H13N5/c1-3(7)5(9)6(10)11-4(2)8/h1,7,9-10H2,2H3,(H2,8,11)/b6-5+.
What are the key properties of N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide?
N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide has a molecular weight of 155.20 g/mol, XLogP of -1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-1,2,3-triaminobuta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 142610442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).