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

C20H24N2O4 — CID 11111067

IUPACbenzylazanium;(2Z,4Z)-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-IGGOMSPVSA-N
MW356.42 g/mol
LogP-1.54
Rot. Bonds5

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

benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate (PubChem CID 11111067) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namebenzylazanium;(2Z,4Z)-hexa-2,4-dienedioate
PubChem CID11111067
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebenzylazanium;(2Z,4Z)-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-IGGOMSPVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate?
The IUPAC name of benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate (CID 11111067) is benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate.
What is the SMILES notation for benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate?
The canonical SMILES for benzylazanium;(2Z,4Z)-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;(2Z,4Z)-hexa-2,4-dienedioate?
The InChIKey is NSGYRAKUQXSURP-IGGOMSPVSA-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;(2Z,4Z)-hexa-2,4-dienedioate?
benzylazanium;(2Z,4Z)-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;(2Z,4Z)-hexa-2,4-dienedioate is sourced from PubChem (CID 11111067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).