1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium

C31H28N2+2 — CID 102266742

IUPAC1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESc1ccc(Cc2cc(-c3cc[n+](Cc4ccccc4)cc3)cc[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C31H28N2/c1-4-10-26(11-5-1)22-31-23-30(18-21-33(31)25-28-14-8-3-9-15-28)29-16-19-32(20-17-29)24-27-12-6-2-7-13-27/h1-21,23H,22,24-25H2/q+2
InChIKeyDNIILLVRDYAVMH-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.62
Rot. Bonds7

About 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium

1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 102266742) has the molecular formula C31H28N2+2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID102266742
Molecular FormulaC31H28N2+2
Molecular Weight428.58 g/mol
Exact Mass428.22
IUPAC Name1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESc1ccc(Cc2cc(-c3cc[n+](Cc4ccccc4)cc3)cc[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C31H28N2/c1-4-10-26(11-5-1)22-31-23-30(18-21-33(31)25-28-14-8-3-9-15-28)29-16-19-32(20-17-29)24-27-12-6-2-7-13-27/h1-21,23H,22,24-25H2/q+2
InChIKeyDNIILLVRDYAVMH-UHFFFAOYSA-N
XLogP5.62
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium (CID 102266742) is 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium is c1ccc(Cc2cc(-c3cc[n+](Cc4ccccc4)cc3)cc[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is DNIILLVRDYAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2/c1-4-10-26(11-5-1)22-31-23-30(18-21-33(31)25-28-14-8-3-9-15-28)29-16-19-32(20-17-29)24-27-12-6-2-7-13-27/h1-21,23H,22,24-25H2/q+2.
What are the key properties of 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium?
1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 428.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 102266742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).