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

C42H38Cl4N4O16 — CID 10819810

IUPAC1-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
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H38N4.4ClHO4/c1-3-9-35(10-4-1)31-43-23-15-37(16-24-43)39-19-27-45(28-20-39)33-41-13-7-8-14-42(41)34-46-29-21-40(22-30-46)38-17-25-44(26-18-38)32-36-11-5-2-6-12-36;4*2-1(3,4)5/h1-30H,31-34H2;4*(H,2,3,4,5)/q+4;;;;/p-4
InChIKeyCMGPHUJYAMSCEE-UHFFFAOYSA-J
MW996.59 g/mol
LogP-12.66
Rot. Bonds10

About 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

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 (PubChem CID 10819810) has the molecular formula C42H38Cl4N4O16 and a molecular weight of 996.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID10819810
Molecular FormulaC42H38Cl4N4O16
Molecular Weight996.59 g/mol
Exact Mass994.10
IUPAC Name1-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
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H38N4.4ClHO4/c1-3-9-35(10-4-1)31-43-23-15-37(16-24-43)39-19-27-45(28-20-39)33-41-13-7-8-14-42(41)34-46-29-21-40(22-30-46)38-17-25-44(26-18-38)32-36-11-5-2-6-12-36;4*2-1(3,4)5/h1-30H,31-34H2;4*(H,2,3,4,5)/q+4;;;;/p-4
InChIKeyCMGPHUJYAMSCEE-UHFFFAOYSA-J
XLogP-12.66
TPSA384.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.59
LogP ≤ 5-12.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4C[n+]4ccc(-c5cc[n+](Cc6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is CMGPHUJYAMSCEE-UHFFFAOYSA-J. The full InChI is InChI=1S/C42H38N4.4ClHO4/c1-3-9-35(10-4-1)31-43-23-15-37(16-24-43)39-19-27-45(28-20-39)33-41-13-7-8-14-42(41)34-46-29-21-40(22-30-46)38-17-25-44(26-18-38)32-36-11-5-2-6-12-36;4*2-1(3,4)5/h1-30H,31-34H2;4*(H,2,3,4,5)/q+4;;;;/p-4.
What are the key properties of 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?
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 has a molecular weight of 996.59 g/mol, XLogP of -12.66, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10819810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).