2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone

C35H26N2O+2 — CID 102224155

IUPAC2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone
SMILESO=C(C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C35H26N2O/c38-33(31-13-11-30-10-9-28-7-4-8-29-12-14-32(31)35(30)34(28)29)24-37-21-17-27(18-22-37)26-15-19-36(20-16-26)23-25-5-2-1-3-6-25/h1-22H,23-24H2/q+2
InChIKeyKTLGFACMUTXMQF-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.76
Rot. Bonds6

About 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone

2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone (PubChem CID 102224155) has the molecular formula C35H26N2O+2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone
PubChem CID102224155
Molecular FormulaC35H26N2O+2
Molecular Weight490.61 g/mol
Exact Mass490.20
IUPAC Name2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone
SMILESO=C(C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C35H26N2O/c38-33(31-13-11-30-10-9-28-7-4-8-29-12-14-32(31)35(30)34(28)29)24-37-21-17-27(18-22-37)26-15-19-36(20-16-26)23-25-5-2-1-3-6-25/h1-22H,23-24H2/q+2
InChIKeyKTLGFACMUTXMQF-UHFFFAOYSA-N
XLogP6.76
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone
CID 139731492
2-(4-benzylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone
CID 5154725
benzyl pyrene-1-carboxylate
CID 71374749
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
pyrene-1-carbonyl bromide
CID 175286492
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
1-naphthalen-1-yl-2-pyrazin-1-ium-1-ylethanone
CID 4142720
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
1-benzyl-4-[1-[[2-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 10819810
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
2-(3,5-dimethylpyridin-1-ium-1-yl)-1-naphthalen-1-ylethanone;hydrobromide
CID 126959105

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone?
The IUPAC name of 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone (CID 102224155) is 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone.
What is the SMILES notation for 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone?
The canonical SMILES for 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone is O=C(C[n+]1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone?
The InChIKey is KTLGFACMUTXMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O/c38-33(31-13-11-30-10-9-28-7-4-8-29-12-14-32(31)35(30)34(28)29)24-37-21-17-27(18-22-37)26-15-19-36(20-16-26)23-25-5-2-1-3-6-25/h1-22H,23-24H2/q+2.
What are the key properties of 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone?
2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone has a molecular weight of 490.61 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone is sourced from PubChem (CID 102224155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).