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

C28H38N2O9 — CID 25345

IUPACbis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(CC(C[NH2+]CC[NH+]3CCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O.2C2H2O4/c1-2-11-24-21(7-1)8-5-9-22(24)17-20(18-23-10-6-16-27-23)19-25-12-15-26-13-3-4-14-26;2*3-1(4)2(5)6/h1-2,5,7-9,11,20,23,25H,3-4,6,10,12-19H2;2*(H,3,4)(H,5,6)
InChIKeyFXRWIXRTORQBIP-UHFFFAOYSA-N
MW546.62 g/mol
LogP-2.55
Rot. Bonds9

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

bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium (PubChem CID 25345) has the molecular formula C28H38N2O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
PubChem CID25345
Molecular FormulaC28H38N2O9
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Namebis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(CC(C[NH2+]CC[NH+]3CCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O.2C2H2O4/c1-2-11-24-21(7-1)8-5-9-22(24)17-20(18-23-10-6-16-27-23)19-25-12-15-26-13-3-4-14-26;2*3-1(4)2(5)6/h1-2,5,7-9,11,20,23,25H,3-4,6,10,12-19H2;2*(H,3,4)(H,5,6)
InChIKeyFXRWIXRTORQBIP-UHFFFAOYSA-N
XLogP-2.55
TPSA185.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 5-2.55
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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Related Compounds

2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-(1-pyrrolidinyl)ethyl ester, oxalate (1:1)
CID 18556
2-Furanpropylamine, tetrahydro-beta-(1-naphthyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25165
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthyl)-, bioxalate
CID 25167
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25169
2-Furanpropylamine, tetrahydro-N-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25343
2-Furanpropylamine, tetrahydro-beta-(1-naphthylmethyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25347
2-Furanpropanethiol, tetrahydro-beta-(1-naphthyl)-5-(2-piperidinoethyl)-, oxalate
CID 27103
Pyrrolidine, 1-(2-(3-(1-naphthyl)-2-(tetrahydrofurfuryl)propoxy)ethyl)-, oxalate (1:1)
CID 201080
N',N'-diethyl-N-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]ethane-1,2-diamine
CID 25344
2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 25346
2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-(oxolan-2-yl)-N-(2-piperidin-1-ylethyl)propan-1-amine
CID 20975900
2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine
CID 20975901

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium (CID 25345) is bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium is O=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(CC(C[NH2+]CC[NH+]3CCCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The InChIKey is FXRWIXRTORQBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O.2C2H2O4/c1-2-11-24-21(7-1)8-5-9-22(24)17-20(18-23-10-6-16-27-23)19-25-12-15-26-13-3-4-14-26;2*3-1(4)2(5)6/h1-2,5,7-9,11,20,23,25H,3-4,6,10,12-19H2;2*(H,3,4)(H,5,6).
What are the key properties of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium has a molecular weight of 546.62 g/mol, XLogP of -2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 25345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).