disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate

C22H42N4Na2O7+2 — CID 58389366

About disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate

disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate (PubChem CID 58389366) has the molecular formula C22H42N4Na2O7+2 and a molecular weight of 520.58 g/mol. Its IUPAC name is disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate.

Molecular Properties

• Compound Name: disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate
• PubChem CID: 58389366
• Molecular Formula: C22H42N4Na2O7+2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.28
• IUPAC Name: disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate
• SMILES: CCC(C(N)=O)C(C(=O)[O-])C(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H42N4O7.2Na/c1-9-15(18(23)28)17(20(31)32)16(19(29)30)10-22(2,3)21(33)24-13-26(7,8)12-14(27)11-25(4,5)6;;/h14-17,27H,9-13H2,1-8H3,(H3-2,23,24,28,29,30,31,32,33);;/q;2*+1
• InChIKey: RIKDNSGFNCUBDO-UHFFFAOYSA-N
• XLogP: -9.13
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	-9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate?

The IUPAC name of disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate (CID 58389366) is disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate.

What is the SMILES notation for disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate?

The canonical SMILES for disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate is CCC(C(N)=O)C(C(=O)[O-])C(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate?

The InChIKey is RIKDNSGFNCUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O7.2Na/c1-9-15(18(23)28)17(20(31)32)16(19(29)30)10-22(2,3)21(33)24-13-26(7,8)12-14(27)11-25(4,5)6;;/h14-17,27H,9-13H2,1-8H3,(H3-2,23,24,28,29,30,31,32,33);;/q;2*+1.

What are the key properties of disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate?

disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate has a molecular weight of 520.58 g/mol, XLogP of -9.13, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-(1-amino-1-oxobutan-2-yl)-3-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]butanedioate is sourced from PubChem (CID 58389366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).