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

C29H40N2O9 — CID 25347

IUPACbis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-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(CC(C[NH2+]CC[NH+]3CCCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C25H36N2O.2C2H2O4/c1-4-14-27(15-5-1)16-13-26-20-21(19-24-11-7-17-28-24)18-23-10-6-9-22-8-2-3-12-25(22)23;2*3-1(4)2(5)6/h2-3,6,8-10,12,21,24,26H,1,4-5,7,11,13-20H2;2*(H,3,4)(H,5,6)
InChIKeyLCLOTVRQFKKGCI-UHFFFAOYSA-N
MW560.64 g/mol
LogP-2.16
Rot. Bonds9

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

bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium (PubChem CID 25347) has the molecular formula C29H40N2O9 and a molecular weight of 560.64 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium
PubChem CID25347
Molecular FormulaC29H40N2O9
Molecular Weight560.64 g/mol
Exact Mass560.27
IUPAC Namebis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-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(CC(C[NH2+]CC[NH+]3CCCCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C25H36N2O.2C2H2O4/c1-4-14-27(15-5-1)16-13-26-20-21(19-24-11-7-17-28-24)18-23-10-6-9-22-8-2-3-12-25(22)23;2*3-1(4)2(5)6/h2-3,6,8-10,12,21,24,26H,1,4-5,7,11,13-20H2;2*(H,3,4)(H,5,6)
InChIKeyLCLOTVRQFKKGCI-UHFFFAOYSA-N
XLogP-2.16
TPSA185.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 5-2.16
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-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
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25169
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-Furanpropanethiol, tetrahydro-beta-(1-naphthyl)-5-(2-piperidinoethyl)-, oxalate
CID 27103
2-Furanpropanethiol, tetrahydro-S-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, oxalate
CID 27105
2-Furanpropanethiol, tetrahydro-beta-(1-naphthylmethyl)-S-(2-piperidinoethyl)-, oxalate
CID 27168
Morpholine, 4-(2-(2-(1-naphthylmethyl)-3-(tetrahydro-2-furyl)propoxy)ethyl)-, oxalate (1:1)
CID 201082

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium (CID 25347) is bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-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-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-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(CC(C[NH2+]CC[NH+]3CCCCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium?
The InChIKey is LCLOTVRQFKKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O.2C2H2O4/c1-4-14-27(15-5-1)16-13-26-20-21(19-24-11-7-17-28-24)18-23-10-6-9-22-8-2-3-12-25(22)23;2*3-1(4)2(5)6/h2-3,6,8-10,12,21,24,26H,1,4-5,7,11,13-20H2;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-piperidin-1-ium-1-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]-(2-piperidin-1-ium-1-ylethyl)azanium has a molecular weight of 560.64 g/mol, XLogP of -2.16, 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-piperidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 25347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).