5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid

C31H33N5O5+4 — CID 163632456

About 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid

5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid (PubChem CID 163632456) has the molecular formula C31H33N5O5+4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid
• PubChem CID: 163632456
• Molecular Formula: C31H33N5O5+4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid
• SMILES: C[n+]1cc(CC(=O)c2ccc(C(=O)Cc3ccc(CC(=O)c4ccc(C(=O)O)[n+](C)c4)c[n+]3C)[n+](C)c2)ccc1N
• InChI: InChI=1S/C31H31N5O5/c1-33-16-20(13-27(37)23-8-11-26(31(40)41)35(3)19-23)5-9-24(33)15-29(39)25-10-7-22(18-34(25)2)28(38)14-21-6-12-30(32)36(4)17-21/h5-12,16-19,32H,13-15H2,1-4H3/q+2/p+2
• InChIKey: BOTHKZNVTUHIIP-UHFFFAOYSA-P
• XLogP: 0.54
• TPSA: 130.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid?

The IUPAC name of 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid (CID 163632456) is 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid.

What is the SMILES notation for 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid?

The canonical SMILES for 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid is C[n+]1cc(CC(=O)c2ccc(C(=O)Cc3ccc(CC(=O)c4ccc(C(=O)O)[n+](C)c4)c[n+]3C)[n+](C)c2)ccc1N.

What is the InChIKey of 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid?

The InChIKey is BOTHKZNVTUHIIP-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H31N5O5/c1-33-16-20(13-27(37)23-8-11-26(31(40)41)35(3)19-23)5-9-24(33)15-29(39)25-10-7-22(18-34(25)2)28(38)14-21-6-12-30(32)36(4)17-21/h5-12,16-19,32H,13-15H2,1-4H3/q+2/p+2.

What are the key properties of 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid?

5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-[2-[5-[2-(6-amino-1-methylpyridin-1-ium-3-yl)acetyl]-1-methylpyridin-1-ium-2-yl]-2-oxoethyl]-1-methylpyridin-1-ium-3-yl]acetyl]-1-methylpyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 163632456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).