azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate

C17H17N3O3 — CID 6448642

IUPACazanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.[NH4+]
InChIInChI=1S/C17H14N2O3.H3N/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-12H,(H,18,20)(H,21,22);1H3/b12-11-;
InChIKeyVCYOXLDPVHYYCB-AFEZEDKISA-N
MW311.34 g/mol
LogP1.24
Rot. Bonds5

About azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate

azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate (PubChem CID 6448642) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameazanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
PubChem CID6448642
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameazanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.[NH4+]
InChIInChI=1S/C17H14N2O3.H3N/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-12H,(H,18,20)(H,21,22);1H3/b12-11-;
InChIKeyVCYOXLDPVHYYCB-AFEZEDKISA-N
XLogP1.24
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The IUPAC name of azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate (CID 6448642) is azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate.
What is the SMILES notation for azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The canonical SMILES for azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)NN=C(c1ccccc1)c1ccccc1.[NH4+].
What is the InChIKey of azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
The InChIKey is VCYOXLDPVHYYCB-AFEZEDKISA-N. The full InChI is InChI=1S/C17H14N2O3.H3N/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;/h1-12H,(H,18,20)(H,21,22);1H3/b12-11-;.
What are the key properties of azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate?
azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (Z)-4-(2-benzhydrylidenehydrazinyl)-4-oxobut-2-enoate is sourced from PubChem (CID 6448642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).