benzylazanium;(2E,4E)-hexa-2,4-dienedioate

C20H24N2O4 — CID 11111068

IUPACbenzylazanium;(2E,4E)-hexa-2,4-dienedioate
SMILESO=C([O-])/C=C/C=C/C(=O)[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=1S/2C7H9N.C6H6O4/c2*8-6-7-4-2-1-3-5-7;7-5(8)3-1-2-4-6(9)10/h2*1-5H,6,8H2;1-4H,(H,7,8)(H,9,10)/b;;3-1+,4-2+
InChIKeyNSGYRAKUQXSURP-MBLDIUTQSA-N
MW356.42 g/mol
LogP-1.54
Rot. Bonds5

About benzylazanium;(2E,4E)-hexa-2,4-dienedioate

benzylazanium;(2E,4E)-hexa-2,4-dienedioate (PubChem CID 11111068) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzylazanium;(2E,4E)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namebenzylazanium;(2E,4E)-hexa-2,4-dienedioate
PubChem CID11111068
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebenzylazanium;(2E,4E)-hexa-2,4-dienedioate
SMILESO=C([O-])/C=C/C=C/C(=O)[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=1S/2C7H9N.C6H6O4/c2*8-6-7-4-2-1-3-5-7;7-5(8)3-1-2-4-6(9)10/h2*1-5H,6,8H2;1-4H,(H,7,8)(H,9,10)/b;;3-1+,4-2+
InChIKeyNSGYRAKUQXSURP-MBLDIUTQSA-N
XLogP-1.54
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzylazanium;(2E,4E)-hexa-2,4-dienedioate with MolForge

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

Launch Full Analysis

Related Compounds

Phenylmethanaminium acetate
CID 3014082
[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)
CID 139120352
benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate
CID 11111067
Benzyl-aminediacetic acid
CID 21292727
Methyl 4-aminomethylcinnamate
CID 66927668
1-Naphthylmethylammonium (e,e)-sorbate
CID 87272252
Benzylammonium hydrogen fumarate
CID 168356019
Mercury, bis(acetato-kappaO)(benzenamine)-
CID 86278675
(Z)-but-2-enedioic acid;2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-diamine
CID 170845576
[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate
CID 175385147
(Z)-4-(benzylamino)oxy-4-oxobut-2-enoic acid
CID 54611045
Dibenzylazanium acetate
CID 88677213

Frequently Asked Questions

What is the IUPAC name of benzylazanium;(2E,4E)-hexa-2,4-dienedioate?
The IUPAC name of benzylazanium;(2E,4E)-hexa-2,4-dienedioate (CID 11111068) is benzylazanium;(2E,4E)-hexa-2,4-dienedioate.
What is the SMILES notation for benzylazanium;(2E,4E)-hexa-2,4-dienedioate?
The canonical SMILES for benzylazanium;(2E,4E)-hexa-2,4-dienedioate is O=C([O-])/C=C/C=C/C(=O)[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;(2E,4E)-hexa-2,4-dienedioate?
The InChIKey is NSGYRAKUQXSURP-MBLDIUTQSA-N. The full InChI is InChI=1S/2C7H9N.C6H6O4/c2*8-6-7-4-2-1-3-5-7;7-5(8)3-1-2-4-6(9)10/h2*1-5H,6,8H2;1-4H,(H,7,8)(H,9,10)/b;;3-1+,4-2+.
What are the key properties of benzylazanium;(2E,4E)-hexa-2,4-dienedioate?
benzylazanium;(2E,4E)-hexa-2,4-dienedioate has a molecular weight of 356.42 g/mol, XLogP of -1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;(2E,4E)-hexa-2,4-dienedioate is sourced from PubChem (CID 11111068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).