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

C28H38N2O10 — CID 25169

IUPACbis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(CC(C[NH2+]CC[NH+]3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O2.2C2H2O4/c1-2-9-24-21(5-1)6-3-7-22(24)17-20(18-23-8-4-14-28-23)19-25-10-11-26-12-15-27-16-13-26;2*3-1(4)2(5)6/h1-3,5-7,9,20,23,25H,4,8,10-19H2;2*(H,3,4)(H,5,6)
InChIKeyMGXLTDLYHKGNMG-UHFFFAOYSA-N
MW562.62 g/mol
LogP-3.31
Rot. Bonds9

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

bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium (PubChem CID 25169) has the molecular formula C28H38N2O10 and a molecular weight of 562.62 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium
PubChem CID25169
Molecular FormulaC28H38N2O10
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Namebis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(CC(C[NH2+]CC[NH+]3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O2.2C2H2O4/c1-2-9-24-21(5-1)6-3-7-22(24)17-20(18-23-8-4-14-28-23)19-25-10-11-26-12-15-27-16-13-26;2*3-1(4)2(5)6/h1-3,5-7,9,20,23,25H,4,8,10-19H2;2*(H,3,4)(H,5,6)
InChIKeyMGXLTDLYHKGNMG-UHFFFAOYSA-N
XLogP-3.31
TPSA194.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 5-3.31
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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Related Compounds

Praxilene
CID 18542
2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-(1-pyrrolidinyl)ethyl ester, oxalate (1:1)
CID 18556
2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-morpholinoethyl ester, oxalate (1:1)
CID 18558
2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-piperidinoethyl ester, oxalate (1:1)
CID 18562
2-Furanpropylamine, tetrahydro-beta-(1-naphthyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25165
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthyl)-, bioxalate
CID 25167
1-Naphthaleneethylamine, N-(2-piperidinoethyl)-beta-(2-propenyl)-, bioxalate
CID 25175
2-Furanpropylamine, tetrahydro-N-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25343
2-Furanpropylamine, tetrahydro-beta-(1-naphthylmethyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 25345
2-Furanpropylamine, tetrahydro-beta-(1-naphthylmethyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25347
2-Furanpropanethiol, tetrahydro-beta-(1-naphthyl)-5-(2-piperidinoethyl)-, oxalate
CID 27103
2-Furanpropanethiol, tetrahydro-S-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, oxalate
CID 27105

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium (CID 25169) is bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-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-ylmethyl)-3-(oxolan-2-yl)propyl]azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium is O=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(CC(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-ylmethyl)-3-(oxolan-2-yl)propyl]azanium?
The InChIKey is MGXLTDLYHKGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2.2C2H2O4/c1-2-9-24-21(5-1)6-3-7-22(24)17-20(18-23-8-4-14-28-23)19-25-10-11-26-12-15-27-16-13-26;2*3-1(4)2(5)6/h1-3,5-7,9,20,23,25H,4,8,10-19H2;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-ylmethyl)-3-(oxolan-2-yl)propyl]azanium?
bis(2-hydroxy-2-oxoacetate);2-morpholin-4-ium-4-ylethyl-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]azanium has a molecular weight of 562.62 g/mol, XLogP of -3.31, 9 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-ylmethyl)-3-(oxolan-2-yl)propyl]azanium is sourced from PubChem (CID 25169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).