1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride

C22H20Cl2N2 — CID 171357509

IUPAC1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride
SMILESC[n+]1ccc(-c2ccc(-c3cc[n+](C)cc3)c3ccccc23)cc1.[Cl-].[Cl-]
InChIInChI=1S/C22H20N2.2ClH/c1-23-13-9-17(10-14-23)19-7-8-20(18-11-15-24(2)16-12-18)22-6-4-3-5-21(19)22;;/h3-16H,1-2H3;2*1H/q+2;;/p-2
InChIKeyIOPHETZMQYXHGO-UHFFFAOYSA-L
MW383.32 g/mol
LogP-2.17
Rot. Bonds2

About 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride

1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride (PubChem CID 171357509) has the molecular formula C22H20Cl2N2 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride
PubChem CID171357509
Molecular FormulaC22H20Cl2N2
Molecular Weight383.32 g/mol
Exact Mass382.10
IUPAC Name1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride
SMILESC[n+]1ccc(-c2ccc(-c3cc[n+](C)cc3)c3ccccc23)cc1.[Cl-].[Cl-]
InChIInChI=1S/C22H20N2.2ClH/c1-23-13-9-17(10-14-23)19-7-8-20(18-11-15-24(2)16-12-18)22-6-4-3-5-21(19)22;;/h3-16H,1-2H3;2*1H/q+2;;/p-2
InChIKeyIOPHETZMQYXHGO-UHFFFAOYSA-L
XLogP-2.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 5-2.17
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-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride?
The IUPAC name of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride (CID 171357509) is 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride.
What is the SMILES notation for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride?
The canonical SMILES for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride is C[n+]1ccc(-c2ccc(-c3cc[n+](C)cc3)c3ccccc23)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride?
The InChIKey is IOPHETZMQYXHGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H20N2.2ClH/c1-23-13-9-17(10-14-23)19-7-8-20(18-11-15-24(2)16-12-18)22-6-4-3-5-21(19)22;;/h3-16H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride?
1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride has a molecular weight of 383.32 g/mol, XLogP of -2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)naphthalen-1-yl]pyridin-1-ium dichloride is sourced from PubChem (CID 171357509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).