sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione

C29H32N3NaO6 — CID 59544486

About sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione

sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (PubChem CID 59544486) has the molecular formula C29H32N3NaO6 and a molecular weight of 541.58 g/mol. Its IUPAC name is sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.

Molecular Properties

• Compound Name: sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
• PubChem CID: 59544486
• Molecular Formula: C29H32N3NaO6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.22
• IUPAC Name: sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
• SMILES: Cc1cc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+]
• InChI: InChI=1S/C29H33N3O6.Na/c1-18-15-25(36-14-13-29(4,5)35)30-20(3)26(18)24-8-6-7-22(19(24)2)17-37-23-11-9-21(10-12-23)16-32-27(33)31-28(34)38-32;/h6-12,15,35H,13-14,16-17H2,1-5H3,(H,31,33,34);/q;+1/p-1
• InChIKey: WFUBAQAKPQTRML-UHFFFAOYSA-M
• XLogP: 0.92
• TPSA: 117.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

The IUPAC name of sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (CID 59544486) is sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.

What is the SMILES notation for sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

The canonical SMILES for sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is Cc1cc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1C.[Na+].

What is the InChIKey of sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

The InChIKey is WFUBAQAKPQTRML-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N3O6.Na/c1-18-15-25(36-14-13-29(4,5)35)30-20(3)26(18)24-8-6-7-22(19(24)2)17-37-23-11-9-21(10-12-23)16-32-27(33)31-28(34)38-32;/h6-12,15,35H,13-14,16-17H2,1-5H3,(H,31,33,34);/q;+1/p-1.

What are the key properties of sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?

sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione has a molecular weight of 541.58 g/mol, XLogP of 0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is sourced from PubChem (CID 59544486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).