1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium

C29H21N2O3+ — CID 102099243

IUPAC1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium
SMILESc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccncc6)o5)o4)o3)cc2)cc1
InChIInChI=1S/C29H21N2O3/c1-2-4-21(5-3-1)20-31-18-14-23(15-19-31)25-7-9-27(33-25)29-11-10-28(34-29)26-8-6-24(32-26)22-12-16-30-17-13-22/h1-19H,20H2/q+1
InChIKeyURQSAOMJXAPTJK-UHFFFAOYSA-N
MW445.50 g/mol
LogP6.86
Rot. Bonds6

About 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium

1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium (PubChem CID 102099243) has the molecular formula C29H21N2O3+ and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium
PubChem CID102099243
Molecular FormulaC29H21N2O3+
Molecular Weight445.50 g/mol
Exact Mass445.15
IUPAC Name1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium
SMILESc1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccncc6)o5)o4)o3)cc2)cc1
InChIInChI=1S/C29H21N2O3/c1-2-4-21(5-3-1)20-31-18-14-23(15-19-31)25-7-9-27(33-25)29-11-10-28(34-29)26-8-6-24(32-26)22-12-16-30-17-13-22/h1-19H,20H2/q+1
InChIKeyURQSAOMJXAPTJK-UHFFFAOYSA-N
XLogP6.86
TPSA56.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium with MolForge

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Related Compounds

1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 10842017
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
1-benzylpyridin-1-ium;copper
CID 175162288
4-(1-benzylpyridin-1-ium-4-yl)-5-methyl-2-phenyl-1,3-oxazole
CID 11596633
CID 139143907
CID 139143907
2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
CID 11828307
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium?
The IUPAC name of 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium (CID 102099243) is 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium is c1ccc(C[n+]2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccncc6)o5)o4)o3)cc2)cc1.
What is the InChIKey of 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium?
The InChIKey is URQSAOMJXAPTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N2O3/c1-2-4-21(5-3-1)20-31-18-14-23(15-19-31)25-7-9-27(33-25)29-11-10-28(34-29)26-8-6-24(32-26)22-12-16-30-17-13-22/h1-19H,20H2/q+1.
What are the key properties of 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium?
1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium has a molecular weight of 445.50 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5-[5-(5-pyridin-4-ylfuran-2-yl)furan-2-yl]furan-2-yl]pyridin-1-ium is sourced from PubChem (CID 102099243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).