sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate

C20H42N3NaO5+2 — CID 20588587

About sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate

sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate (PubChem CID 20588587) has the molecular formula C20H42N3NaO5+2 and a molecular weight of 427.56 g/mol. Its IUPAC name is sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate.

Molecular Properties

• Compound Name: sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
• PubChem CID: 20588587
• Molecular Formula: C20H42N3NaO5+2
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.30
• IUPAC Name: sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
• SMILES: CCC(O)CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-].[Na+]
• InChI: InChI=1S/C20H41N3O5.Na/c1-9-16(24)10-15(18(26)27)11-20(2,3)19(28)21-14-23(7,8)13-17(25)12-22(4,5)6;/h15-17,24-25H,9-14H2,1-8H3;/q;+1/p+1
• InChIKey: KMXJTBKZLFCMJU-UHFFFAOYSA-O
• XLogP: -3.85
• TPSA: 109.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate?

The IUPAC name of sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate (CID 20588587) is sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate.

What is the SMILES notation for sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate?

The canonical SMILES for sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate is CCC(O)CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-].[Na+].

What is the InChIKey of sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate?

The InChIKey is KMXJTBKZLFCMJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41N3O5.Na/c1-9-16(24)10-15(18(26)27)11-20(2,3)19(28)21-14-23(7,8)13-17(25)12-22(4,5)6;/h15-17,24-25H,9-14H2,1-8H3;/q;+1/p+1.

What are the key properties of sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate?

sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate has a molecular weight of 427.56 g/mol, XLogP of -3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate is sourced from PubChem (CID 20588587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).