bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium

C27H36N2O10 — CID 25167

IUPACbis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(C(C[NH2+]CC[NH+]3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C23H32N2O2.2C2H2O4/c1-2-8-22-19(5-1)6-3-9-23(22)20(17-21-7-4-14-27-21)18-24-10-11-25-12-15-26-16-13-25;2*3-1(4)2(5)6/h1-3,5-6,8-9,20-21,24H,4,7,10-18H2;2*(H,3,4)(H,5,6)
InChIKeyWTLPGYWGSJFOBG-UHFFFAOYSA-N
MW548.59 g/mol
LogP-3.39
Rot. Bonds8

About bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium

bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium (PubChem CID 25167) has the molecular formula C27H36N2O10 and a molecular weight of 548.59 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium
PubChem CID25167
Molecular FormulaC27H36N2O10
Molecular Weight548.59 g/mol
Exact Mass548.24
IUPAC Namebis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(C(C[NH2+]CC[NH+]3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C23H32N2O2.2C2H2O4/c1-2-8-22-19(5-1)6-3-9-23(22)20(17-21-7-4-14-27-21)18-24-10-11-25-12-15-26-16-13-25;2*3-1(4)2(5)6/h1-3,5-6,8-9,20-21,24H,4,7,10-18H2;2*(H,3,4)(H,5,6)
InChIKeyWTLPGYWGSJFOBG-UHFFFAOYSA-N
XLogP-3.39
TPSA194.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium (CID 25167) is bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium is O=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(C(C[NH2+]CC[NH+]3CCOCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium?
The InChIKey is WTLPGYWGSJFOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.2C2H2O4/c1-2-8-22-19(5-1)6-3-9-23(22)20(17-21-7-4-14-27-21)18-24-10-11-25-12-15-26-16-13-25;2*3-1(4)2(5)6/h1-3,5-6,8-9,20-21,24H,4,7,10-18H2;2*(H,3,4)(H,5,6).
What are the key properties of bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium?
bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium has a molecular weight of 548.59 g/mol, XLogP of -3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]azanium is sourced from PubChem (CID 25167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).