4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium

C28H24N4+2 — CID 1274485

IUPAC4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
SMILESc1cc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5ccncc5)cc4)cc3)cc2)ccn1
InChIInChI=1S/C28H24N4/c1-2-24(22-32-19-11-28(12-20-32)26-7-15-30-16-8-26)4-3-23(1)21-31-17-9-27(10-18-31)25-5-13-29-14-6-25/h1-20H,21-22H2/q+2
InChIKeyHMGNIPIZYSIFCH-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.48
Rot. Bonds6

About 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium

4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium (PubChem CID 1274485) has the molecular formula C28H24N4+2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
PubChem CID1274485
Molecular FormulaC28H24N4+2
Molecular Weight416.53 g/mol
Exact Mass416.20
IUPAC Name4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
SMILESc1cc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5ccncc5)cc4)cc3)cc2)ccn1
InChIInChI=1S/C28H24N4/c1-2-24(22-32-19-11-28(12-20-32)26-7-15-30-16-8-26)4-3-23(1)21-31-17-9-27(10-18-31)25-5-13-29-14-6-25/h1-20H,21-22H2/q+2
InChIKeyHMGNIPIZYSIFCH-UHFFFAOYSA-N
XLogP4.48
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
The IUPAC name of 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium (CID 1274485) is 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium is c1cc(-c2cc[n+](Cc3ccc(C[n+]4ccc(-c5ccncc5)cc4)cc3)cc2)ccn1.
What is the InChIKey of 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
The InChIKey is HMGNIPIZYSIFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4/c1-2-24(22-32-19-11-28(12-20-32)26-7-15-30-16-8-26)4-3-23(1)21-31-17-9-27(10-18-31)25-5-13-29-14-6-25/h1-20H,21-22H2/q+2.
What are the key properties of 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium has a molecular weight of 416.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-1-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 1274485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).