1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide

C24H22N6O2+2 — CID 10723544

About 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide

1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide (PubChem CID 10723544) has the molecular formula C24H22N6O2+2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
• PubChem CID: 10723544
• Molecular Formula: C24H22N6O2+2
• Molecular Weight: 426.48 g/mol
• Exact Mass: 426.18
• IUPAC Name: 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
• SMILES: NC(=O)c1ccc[n+](Cc2ccc(-c3ccc(C[n+]4cccc(C(N)=O)c4)cn3)nc2)c1
• InChI: InChI=1S/C24H20N6O2/c25-23(31)19-3-1-9-29(15-19)13-17-5-7-21(27-11-17)22-8-6-18(12-28-22)14-30-10-2-4-20(16-30)24(26)32/h1-12,15-16H,13-14H2,(H2-2,25,26,31,32)/p+2
• InChIKey: MJGZZEMGROYNIW-UHFFFAOYSA-P
• XLogP: 1.01
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.48
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide?

The IUPAC name of 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide (CID 10723544) is 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide.

What is the SMILES notation for 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide?

The canonical SMILES for 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](Cc2ccc(-c3ccc(C[n+]4cccc(C(N)=O)c4)cn3)nc2)c1.

What is the InChIKey of 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide?

The InChIKey is MJGZZEMGROYNIW-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H20N6O2/c25-23(31)19-3-1-9-29(15-19)13-17-5-7-21(27-11-17)22-8-6-18(12-28-22)14-30-10-2-4-20(16-30)24(26)32/h1-12,15-16H,13-14H2,(H2-2,25,26,31,32)/p+2.

What are the key properties of 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide?

1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).