diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)

C28H40N2O9 — CID 25343

About diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)

diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) (PubChem CID 25343) has the molecular formula C28H40N2O9 and a molecular weight of 548.63 g/mol. Its IUPAC name is diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

• Compound Name: diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
• PubChem CID: 25343
• Molecular Formula: C28H40N2O9
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.27
• IUPAC Name: diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
• SMILES: CC[NH+](CC)CC[NH2+]CC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.O=C([O-])C(=O)O
• InChI: InChI=1S/C24H36N2O.2C2H2O4/c1-3-26(4-2)15-14-25-19-20(18-23-12-8-16-27-23)17-22-11-7-10-21-9-5-6-13-24(21)22;2*3-1(4)2(5)6/h5-7,9-11,13,20,23,25H,3-4,8,12,14-19H2,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: JRIVGOVAKQFYCR-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 185.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?

The IUPAC name of diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) (CID 25343) is diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate).

What is the SMILES notation for diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?

The canonical SMILES for diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) is CC[NH+](CC)CC[NH2+]CC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.O=C([O-])C(=O)O.

What is the InChIKey of diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?

The InChIKey is JRIVGOVAKQFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O.2C2H2O4/c1-3-26(4-2)15-14-25-19-20(18-23-12-8-16-27-23)17-22-11-7-10-21-9-5-6-13-24(21)22;2*3-1(4)2(5)6/h5-7,9-11,13,20,23,25H,3-4,8,12,14-19H2,1-2H3;2*(H,3,4)(H,5,6).

What are the key properties of diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)?

diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 548.63 g/mol, XLogP of -2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 25343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).