1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium

C45H48N6+6 — CID 46889628

About 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium

1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 46889628) has the molecular formula C45H48N6+6 and a molecular weight of 672.92 g/mol. Its IUPAC name is 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
• PubChem CID: 46889628
• Molecular Formula: C45H48N6+6
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.39
• IUPAC Name: 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium
• SMILES: CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C45H48N6/c1-4-46-19-7-40(8-20-46)43-13-25-49(26-14-43)34-37-31-38(35-50-27-15-44(16-28-50)41-9-21-47(5-2)22-10-41)33-39(32-37)36-51-29-17-45(18-30-51)42-11-23-48(6-3)24-12-42/h7-33H,4-6,34-36H2,1-3H3/q+6
• InChIKey: HZVUXOAMOGEYNO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 23.28 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium?

The IUPAC name of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium (CID 46889628) is 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium.

What is the SMILES notation for 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium?

The canonical SMILES for 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium is CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)c3)cc2)cc1.

What is the InChIKey of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium?

The InChIKey is HZVUXOAMOGEYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6/c1-4-46-19-7-40(8-20-46)43-13-25-49(26-14-43)34-37-31-38(35-50-27-15-44(16-28-50)41-9-21-47(5-2)22-10-41)33-39(32-37)36-51-29-17-45(18-30-51)42-11-23-48(6-3)24-12-42/h7-33H,4-6,34-36H2,1-3H3/q+6.

What are the key properties of 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium?

1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 672.92 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 46889628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).