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

C21H43N4NaO5+2 — CID 20588583

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

sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate (PubChem CID 20588583) has the molecular formula C21H43N4NaO5+2 and a molecular weight of 454.59 g/mol. Its IUPAC name is sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate.

Molecular Properties

• Compound Name: sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
• PubChem CID: 20588583
• Molecular Formula: C21H43N4NaO5+2
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.31
• IUPAC Name: sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
• SMILES: CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-])C(N)=O.[Na+]
• InChI: InChI=1S/C21H42N4O5.Na/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6;/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30);/q;+1/p+1
• InChIKey: KJXSXDDRGHCTLC-UHFFFAOYSA-O
• XLogP: -4.11
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	-4.11
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-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate?

The IUPAC name of sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate (CID 20588583) is sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate.

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

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

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

The InChIKey is KJXSXDDRGHCTLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42N4O5.Na/c1-9-15(18(22)27)10-16(19(28)29)11-21(2,3)20(30)23-14-25(7,8)13-17(26)12-24(4,5)6;/h15-17,26H,9-14H2,1-8H3,(H2-2,22,23,27,28,29,30);/q;+1/p+1.

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

sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate has a molecular weight of 454.59 g/mol, XLogP of -4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate is sourced from PubChem (CID 20588583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).