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

C28H38N2O9 — CID 25165

IUPACbis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(C(C[NH2+]CC[NH+]3CCCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O.2C2H2O4/c1-4-14-26(15-5-1)16-13-25-19-21(18-22-10-7-17-27-22)24-12-6-9-20-8-2-3-11-23(20)24;2*3-1(4)2(5)6/h2-3,6,8-9,11-12,21-22,25H,1,4-5,7,10,13-19H2;2*(H,3,4)(H,5,6)
InChIKeyLFCMHGPFAXFEEK-UHFFFAOYSA-N
MW546.62 g/mol
LogP-2.23
Rot. Bonds8

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

bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium (PubChem CID 25165) 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-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium
PubChem CID25165
Molecular FormulaC28H38N2O9
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC Namebis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium
SMILESO=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(C(C[NH2+]CC[NH+]3CCCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H34N2O.2C2H2O4/c1-4-14-26(15-5-1)16-13-25-19-21(18-22-10-7-17-27-22)24-12-6-9-20-8-2-3-11-23(20)24;2*3-1(4)2(5)6/h2-3,6,8-9,11-12,21-22,25H,1,4-5,7,10,13-19H2;2*(H,3,4)(H,5,6)
InChIKeyLFCMHGPFAXFEEK-UHFFFAOYSA-N
XLogP-2.23
TPSA185.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 5-2.23
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 bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium (CID 25165) is bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium is O=C([O-])C(=O)O.O=C([O-])C(=O)O.c1ccc2c(C(C[NH2+]CC[NH+]3CCCCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The InChIKey is LFCMHGPFAXFEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O.2C2H2O4/c1-4-14-26(15-5-1)16-13-25-19-21(18-22-10-7-17-27-22)24-12-6-9-20-8-2-3-11-23(20)24;2*3-1(4)2(5)6/h2-3,6,8-9,11-12,21-22,25H,1,4-5,7,10,13-19H2;2*(H,3,4)(H,5,6).
What are the key properties of bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium has a molecular weight of 546.62 g/mol, XLogP of -2.23, 8 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-yl-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 25165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).