1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide

C22H20Br2N2 — CID 46866088

IUPAC1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1
InChIInChI=1S/C22H20N2.2BrH/c1-3-11-23(12-4-1)17-19-7-9-21-10-8-20(16-22(21)15-19)18-24-13-5-2-6-14-24;;/h1-16H,17-18H2;2*1H/q+2;;/p-2
InChIKeyWDZXKHVHUIYWOJ-UHFFFAOYSA-L
MW472.22 g/mol
LogP-2.48
Rot. Bonds4

About 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide

1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide (PubChem CID 46866088) has the molecular formula C22H20Br2N2 and a molecular weight of 472.22 g/mol. Its IUPAC name is 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide
PubChem CID46866088
Molecular FormulaC22H20Br2N2
Molecular Weight472.22 g/mol
Exact Mass470.00
IUPAC Name1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1
InChIInChI=1S/C22H20N2.2BrH/c1-3-11-23(12-4-1)17-19-7-9-21-10-8-20(16-22(21)15-19)18-24-13-5-2-6-14-24;;/h1-16H,17-18H2;2*1H/q+2;;/p-2
InChIKeyWDZXKHVHUIYWOJ-UHFFFAOYSA-L
XLogP-2.48
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.22
LogP ≤ 5-2.48
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-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide (CID 46866088) is 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc[n+](Cc2ccc3ccc(C[n+]4ccccc4)cc3c2)cc1.
What is the InChIKey of 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide?
The InChIKey is WDZXKHVHUIYWOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H20N2.2BrH/c1-3-11-23(12-4-1)17-19-7-9-21-10-8-20(16-22(21)15-19)18-24-13-5-2-6-14-24;;/h1-16H,17-18H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide?
1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide has a molecular weight of 472.22 g/mol, XLogP of -2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(pyridin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 46866088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).