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]propanoic acid

C30H37N3O5+2 — CID 135306843

IUPAC3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESCC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)O)cc4)cc3)cc2)CC(C)(C)N1O
InChIInChI=1S/C30H36N3O5/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/q+1/p+1
InChIKeyLDRWCEXFEDTWGW-UHFFFAOYSA-O
MW519.64 g/mol
LogP4.02
Rot. Bonds8

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]propanoic acid

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]propanoic acid (PubChem CID 135306843) has the molecular formula C30H37N3O5+2 and a molecular weight of 519.64 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]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid
PubChem CID135306843
Molecular FormulaC30H37N3O5+2
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name3-[4-[1-[[4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESCC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)O)cc4)cc3)cc2)CC(C)(C)N1O
InChIInChI=1S/C30H36N3O5/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/q+1/p+1
InChIKeyLDRWCEXFEDTWGW-UHFFFAOYSA-O
XLogP4.02
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]propanoic acid with MolForge

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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]propanoic acid?
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]propanoic acid (CID 135306843) 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]propanoic acid.
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]propanoic acid?
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]propanoic acid is CC1(C)CC(OC(=O)c2ccc(C[n+]3ccc(-c4cc[n+](CCC(=O)O)cc4)cc3)cc2)CC(C)(C)N1O.
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]propanoic acid?
The InChIKey is LDRWCEXFEDTWGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36N3O5/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/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]propanoic acid?
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]propanoic acid has a molecular weight of 519.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]propanoic acid is sourced from PubChem (CID 135306843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).