4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride

C36H46Cl2N2 — CID 46227050

IUPAC4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
SMILES[Cl-].[Cl-].c1ccc(Cc2cc[n+](CCCCCCCCCCCC[n+]3ccc(Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H46N2.2ClH/c1(3-5-7-15-25-37-27-21-35(22-28-37)31-33-17-11-9-12-18-33)2-4-6-8-16-26-38-29-23-36(24-30-38)32-34-19-13-10-14-20-34;;/h9-14,17-24,27-30H,1-8,15-16,25-26,31-32H2;2*1H/q+2;;/p-2
InChIKeyQJXFMZDRJXAPGD-UHFFFAOYSA-L
MW577.68 g/mol
LogP2.05
Rot. Bonds17

About 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride

4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride (PubChem CID 46227050) has the molecular formula C36H46Cl2N2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
PubChem CID46227050
Molecular FormulaC36H46Cl2N2
Molecular Weight577.68 g/mol
Exact Mass576.30
IUPAC Name4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
SMILES[Cl-].[Cl-].c1ccc(Cc2cc[n+](CCCCCCCCCCCC[n+]3ccc(Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H46N2.2ClH/c1(3-5-7-15-25-37-27-21-35(22-28-37)31-33-17-11-9-12-18-33)2-4-6-8-16-26-38-29-23-36(24-30-38)32-34-19-13-10-14-20-34;;/h9-14,17-24,27-30H,1-8,15-16,25-26,31-32H2;2*1H/q+2;;/p-2
InChIKeyQJXFMZDRJXAPGD-UHFFFAOYSA-L
XLogP2.05
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
The IUPAC name of 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride (CID 46227050) is 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride.
What is the SMILES notation for 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
The canonical SMILES for 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride is [Cl-].[Cl-].c1ccc(Cc2cc[n+](CCCCCCCCCCCC[n+]3ccc(Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
The InChIKey is QJXFMZDRJXAPGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H46N2.2ClH/c1(3-5-7-15-25-37-27-21-35(22-28-37)31-33-17-11-9-12-18-33)2-4-6-8-16-26-38-29-23-36(24-30-38)32-34-19-13-10-14-20-34;;/h9-14,17-24,27-30H,1-8,15-16,25-26,31-32H2;2*1H/q+2;;/p-2.
What are the key properties of 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride has a molecular weight of 577.68 g/mol, XLogP of 2.05, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[12-(4-benzylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride is sourced from PubChem (CID 46227050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).