[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide

C23H42NO10P — CID 22408011

About [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide

[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide (PubChem CID 22408011) has the molecular formula C23H42NO10P and a molecular weight of 523.56 g/mol. Its IUPAC name is [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide.

Molecular Properties

• Compound Name: [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
• PubChem CID: 22408011
• Molecular Formula: C23H42NO10P
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.25
• IUPAC Name: [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide
• SMILES: CCCCCOc1cc(OC)cc(OCCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1.[OH-]
• InChI: InChI=1S/C23H40NO9P.H2O/c1-6-7-8-11-30-20-14-19(29-5)15-21(16-20)31-12-9-10-13-32-34(27,28)33-22(17-23(25)26)18-24(2,3)4;/h14-16,22H,6-13,17-18H2,1-5H3,(H-,25,26,27,28);1H2
• InChIKey: JYOVRIBNXQWMLU-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 150.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?

The IUPAC name of [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide (CID 22408011) is [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide.

What is the SMILES notation for [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?

The canonical SMILES for [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide is CCCCCOc1cc(OC)cc(OCCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C)c1.[OH-].

What is the InChIKey of [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?

The InChIKey is JYOVRIBNXQWMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO9P.H2O/c1-6-7-8-11-30-20-14-19(29-5)15-21(16-20)31-12-9-10-13-32-34(27,28)33-22(17-23(25)26)18-24(2,3)4;/h14-16,22H,6-13,17-18H2,1-5H3,(H-,25,26,27,28);1H2.

What are the key properties of [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide?

[3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide has a molecular weight of 523.56 g/mol, XLogP of 3.93, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[hydroxy-[4-(3-methoxy-5-pentoxyphenoxy)butoxy]phosphoryl]oxypropyl]-trimethylazanium hydroxide is sourced from PubChem (CID 22408011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).