4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride

C33H40ClN5O5 — CID 158374754

About 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride

4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (PubChem CID 158374754) has the molecular formula C33H40ClN5O5 and a molecular weight of 622.17 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
• PubChem CID: 158374754
• Molecular Formula: C33H40ClN5O5
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.27
• IUPAC Name: 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
• SMILES: CCCCN1C(=O)[C@H](Cc2cccc[n+]2[O-])NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
• InChI: InChI=1S/C33H39N5O5.ClH/c1-3-4-18-37-31(40)29(22-26-7-5-6-19-38(26)42)35-32(41)33(37)16-20-36(21-17-33)23-24-8-12-27(13-9-24)43-28-14-10-25(11-15-28)30(39)34-2;/h5-15,19,29H,3-4,16-18,20-23H2,1-2H3,(H,34,39)(H,35,41);1H/t29-;/m0./s1
• InChIKey: XOAQZQLSXKWJHP-JMAPEOGHSA-N
• XLogP: 3.60
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

The IUPAC name of 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (CID 158374754) is 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is CCCCN1C(=O)[C@H](Cc2cccc[n+]2[O-])NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl.

What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

The InChIKey is XOAQZQLSXKWJHP-JMAPEOGHSA-N. The full InChI is InChI=1S/C33H39N5O5.ClH/c1-3-4-18-37-31(40)29(22-26-7-5-6-19-38(26)42)35-32(41)33(37)16-20-36(21-17-33)23-24-8-12-27(13-9-24)43-28-14-10-25(11-15-28)30(39)34-2;/h5-15,19,29H,3-4,16-18,20-23H2,1-2H3,(H,34,39)(H,35,41);1H/t29-;/m0./s1.

What are the key properties of 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride has a molecular weight of 622.17 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 158374754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).