3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride

C30H36ClN3O5 — CID 135306842

About 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride

3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride (PubChem CID 135306842) has the molecular formula C30H36ClN3O5 and a molecular weight of 554.09 g/mol. Its IUPAC name is 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride.

Molecular Properties

• Compound Name: 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride
• PubChem CID: 135306842
• Molecular Formula: C30H36ClN3O5
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride
• SMILES: CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)[O-])cc4)cc3)cc2)CC(C)(C)N1O.[Cl-]
• InChI: InChI=1S/C30H36N3O5.ClH/c1-29(2)19-26(20-30(3,4)33(29)37)38-28(36)25-7-5-22(6-8-25)21-32-16-11-24(12-17-32)23-9-14-31(15-10-23)18-13-27(34)35;/h5-12,14-17,26,37H,13,18-21H2,1-4H3;1H/q+1;/p-1
• InChIKey: DDPIIZHVFGNECE-UHFFFAOYSA-M
• XLogP: -0.31
• TPSA: 97.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride?

The IUPAC name of 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride (CID 135306842) is 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride.

What is the SMILES notation for 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride?

The canonical SMILES for 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride is CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)[O-])cc4)cc3)cc2)CC(C)(C)N1O.[Cl-].

What is the InChIKey of 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride?

The InChIKey is DDPIIZHVFGNECE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36N3O5.ClH/c1-29(2)19-26(20-30(3,4)33(29)37)38-28(36)25-7-5-22(6-8-25)21-32-16-11-24(12-17-32)23-9-14-31(15-10-23)18-13-27(34)35;/h5-12,14-17,26,37H,13,18-21H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride?

3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride has a molecular weight of 554.09 g/mol, XLogP of -0.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoate chloride is sourced from PubChem (CID 135306842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).