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

C32H82N3NaO7+2 — CID 157414034

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

sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane (PubChem CID 157414034) has the molecular formula C32H82N3NaO7+2 and a molecular weight of 644.01 g/mol. Its IUPAC name is sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane.

Molecular Properties

• Compound Name: sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
• PubChem CID: 157414034
• Molecular Formula: C32H82N3NaO7+2
• Molecular Weight: 644.01 g/mol
• Exact Mass: 643.60
• IUPAC Name: sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
• SMILES: C.C.C.C.C.C.C.C.C.CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)[O-])C(=O)OCCO.[Na+]
• InChI: InChI=1S/C23H45N3O7.9CH4.Na/c1-9-17(21(31)33-11-10-27)12-18(20(29)30)13-23(2,3)22(32)24-16-26(7,8)15-19(28)14-25(4,5)6;;;;;;;;;;/h17-19,27-28H,9-16H2,1-8H3;9*1H4;/q;;;;;;;;;;+1/p+1
• InChIKey: BOPXYGRUNMZRTP-UHFFFAOYSA-O
• XLogP: 1.67
• TPSA: 135.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.01
LogP ≤ 5	1.67
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 sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane?

The IUPAC name of sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane (CID 157414034) is sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane.

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

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

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

The InChIKey is BOPXYGRUNMZRTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H45N3O7.9CH4.Na/c1-9-17(21(31)33-11-10-27)12-18(20(29)30)13-23(2,3)22(32)24-16-26(7,8)15-19(28)14-25(4,5)6;;;;;;;;;;/h17-19,27-28H,9-16H2,1-8H3;9*1H4;/q;;;;;;;;;;+1/p+1.

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

sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane has a molecular weight of 644.01 g/mol, XLogP of 1.67, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane is sourced from PubChem (CID 157414034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).