azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide

C11H13N5O — CID 135480555

IUPACazanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide
SMILESCC/C(=C\C=C(\C#N)C(N)=O)C(=C=[N-])C#N.[NH4+]
InChIInChI=1S/C11H9N4O.H3N/c1-2-8(10(6-13)7-14)3-4-9(5-12)11(15)16;/h3-4H,2H2,1H3,(H2,15,16);1H3/q-1;/p+1/b8-3+,9-4-;
InChIKeyPHBCOGGYRPLDNY-XUFAXXPRSA-O
MW231.26 g/mol
LogP1.32
Rot. Bonds4

About azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide

azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide (PubChem CID 135480555) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide.

Molecular Properties

Compound Nameazanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide
PubChem CID135480555
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Nameazanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide
SMILESCC/C(=C\C=C(\C#N)C(N)=O)C(=C=[N-])C#N.[NH4+]
InChIInChI=1S/C11H9N4O.H3N/c1-2-8(10(6-13)7-14)3-4-9(5-12)11(15)16;/h3-4H,2H2,1H3,(H2,15,16);1H3/q-1;/p+1/b8-3+,9-4-;
InChIKeyPHBCOGGYRPLDNY-XUFAXXPRSA-O
XLogP1.32
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide?
The IUPAC name of azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide (CID 135480555) is azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide.
What is the SMILES notation for azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide?
The canonical SMILES for azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide is CC/C(=C\C=C(\C#N)C(N)=O)C(=C=[N-])C#N.[NH4+].
What is the InChIKey of azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide?
The InChIKey is PHBCOGGYRPLDNY-XUFAXXPRSA-O. The full InChI is InChI=1S/C11H9N4O.H3N/c1-2-8(10(6-13)7-14)3-4-9(5-12)11(15)16;/h3-4H,2H2,1H3,(H2,15,16);1H3/q-1;/p+1/b8-3+,9-4-;.
What are the key properties of azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide?
azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide has a molecular weight of 231.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [(3E,5Z)-7-amino-2,6-dicyano-3-ethyl-7-oxohepta-1,3,5-trienylidene]azanide is sourced from PubChem (CID 135480555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).