diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate

C26H35NO7 — CID 18542

IUPACdiethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate
SMILESCC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySSAJNPNVUYMUCI-UHFFFAOYSA-N
MW473.57 g/mol
LogP0.86
Rot. Bonds10

About diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate

diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 18542) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namediethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID18542
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Namediethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate
SMILESCC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySSAJNPNVUYMUCI-UHFFFAOYSA-N
XLogP0.86
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Naftidrofuryl
CID 4417
Naftidrofuryl Oxalate
CID 312915
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2S)-oxolan-2-yl]propanoate
CID 6604457
2-(Diethylamino)ethyl 3-(1-naphthyl)propanoate
CID 9549650
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid
CID 57408036
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2S)-oxolan-2-yl]propanoate;oxalic acid
CID 70689738
2-(diethylamino)ethyl (2R)-2-(naphthalen-1-ylmethyl)-3-[(2S)-oxolan-2-yl]propanoate;oxalic acid
CID 70689739
Naftidrofuryl citrate
CID 184479
(R)-2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-(((R)-tetrahydrofuran-2-yl)methyl)propanoate oxalate
CID 70685536
2-(Diethylamino)ethyl tetrahydro-alpha-(2-naphthylmethyl)furan-2-propionate
CID 6451714
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

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate (CID 18542) is diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate is CC[NH+](CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.
What is the InChIKey of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is SSAJNPNVUYMUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate?
diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 473.57 g/mol, XLogP of 0.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 18542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).