4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium

C28H26N4O4+2 — CID 129010809

IUPAC4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](C/C=C/C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N4O4/c33-31(34)27-7-3-23(4-8-27)21-25-11-17-29(18-12-25)15-1-2-16-30-19-13-26(14-20-30)22-24-5-9-28(10-6-24)32(35)36/h1-14,17-20H,15-16,21-22H2/q+2/b2-1+
InChIKeyVKXPNCSJASDJGC-OWOJBTEDSA-N
MW482.54 g/mol
LogP4.52
Rot. Bonds10

About 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium

4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium (PubChem CID 129010809) has the molecular formula C28H26N4O4+2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium
PubChem CID129010809
Molecular FormulaC28H26N4O4+2
Molecular Weight482.54 g/mol
Exact Mass482.19
IUPAC Name4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](C/C=C/C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N4O4/c33-31(34)27-7-3-23(4-8-27)21-25-11-17-29(18-12-25)15-1-2-16-30-19-13-26(14-20-30)22-24-5-9-28(10-6-24)32(35)36/h1-14,17-20H,15-16,21-22H2/q+2/b2-1+
InChIKeyVKXPNCSJASDJGC-OWOJBTEDSA-N
XLogP4.52
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium (CID 129010809) is 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium is O=[N+]([O-])c1ccc(Cc2cc[n+](C/C=C/C[n+]3ccc(Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
The InChIKey is VKXPNCSJASDJGC-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-31(34)27-7-3-23(4-8-27)21-25-11-17-29(18-12-25)15-1-2-16-30-19-13-26(14-20-30)22-24-5-9-28(10-6-24)32(35)36/h1-14,17-20H,15-16,21-22H2/q+2/b2-1+.
What are the key properties of 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium?
4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium has a molecular weight of 482.54 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-1-[(E)-4-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium is sourced from PubChem (CID 129010809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).