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

C28H40N2O9 — CID 25343

IUPACdiethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
SMILESCC[NH+](CC)CC[NH2+]CC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=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)
InChIKeyJRIVGOVAKQFYCR-UHFFFAOYSA-N
MW548.63 g/mol
LogP-2.30
Rot. Bonds11

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 Namediethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
PubChem CID25343
Molecular FormulaC28H40N2O9
Molecular Weight548.63 g/mol
Exact Mass548.27
IUPAC Namediethyl-[2-[[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azaniumyl]ethyl]azanium;bis(2-hydroxy-2-oxoacetate)
SMILESCC[NH+](CC)CC[NH2+]CC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=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)
InChIKeyJRIVGOVAKQFYCR-UHFFFAOYSA-N
XLogP-2.30
TPSA185.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).