[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)

C20H28N2O4 — CID 139120352

IUPAC[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[NH3+]Cc1ccc(C[NH3+])cc1
InChIInChI=1S/C8H12N2.2C6H8O2/c9-5-7-1-2-8(6-10)4-3-7;2*1-2-3-4-5-6(7)8/h1-4H,5-6,9-10H2;2*2-5H,1H3,(H,7,8)/b;2*3-2+,5-4+
InChIKeyIVJBTJDDJYFJKZ-GHBMLQDLSA-N
MW360.45 g/mol
LogP-1.09
Rot. Bonds6

About [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)

[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate) (PubChem CID 139120352) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate).

Molecular Properties

Compound Name[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)
PubChem CID139120352
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)
SMILESC/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[NH3+]Cc1ccc(C[NH3+])cc1
InChIInChI=1S/C8H12N2.2C6H8O2/c9-5-7-1-2-8(6-10)4-3-7;2*1-2-3-4-5-6(7)8/h1-4H,5-6,9-10H2;2*2-5H,1H3,(H,7,8)/b;2*3-2+,5-4+
InChIKeyIVJBTJDDJYFJKZ-GHBMLQDLSA-N
XLogP-1.09
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 5-1.09
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 [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)?
The IUPAC name of [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate) (CID 139120352) is [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate).
What is the SMILES notation for [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)?
The canonical SMILES for [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate) is C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[NH3+]Cc1ccc(C[NH3+])cc1.
What is the InChIKey of [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)?
The InChIKey is IVJBTJDDJYFJKZ-GHBMLQDLSA-N. The full InChI is InChI=1S/C8H12N2.2C6H8O2/c9-5-7-1-2-8(6-10)4-3-7;2*1-2-3-4-5-6(7)8/h1-4H,5-6,9-10H2;2*2-5H,1H3,(H,7,8)/b;2*3-2+,5-4+.
What are the key properties of [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate)?
[4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate) has a molecular weight of 360.45 g/mol, XLogP of -1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azaniumylmethyl)phenyl]methylazanium;bis((2E,4E)-hexa-2,4-dienoate) is sourced from PubChem (CID 139120352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).