bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium

C26H34N2O8 — CID 25175

IUPACbis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium
SMILESC=CCC(C[NH2+]CC[NH+]1CCCCC1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C22H30N2.2C2H2O4/c1-2-9-20(18-23-14-17-24-15-6-3-7-16-24)22-13-8-11-19-10-4-5-12-21(19)22;2*3-1(4)2(5)6/h2,4-5,8,10-13,20,23H,1,3,6-7,9,14-18H2;2*(H,3,4)(H,5,6)
InChIKeyLSXWVCIPDXUVCM-UHFFFAOYSA-N
MW502.56 g/mol
LogP-2.23
Rot. Bonds8

About bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium

bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium (PubChem CID 25175) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium
PubChem CID25175
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Namebis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium
SMILESC=CCC(C[NH2+]CC[NH+]1CCCCC1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C22H30N2.2C2H2O4/c1-2-9-20(18-23-14-17-24-15-6-3-7-16-24)22-13-8-11-19-10-4-5-12-21(19)22;2*3-1(4)2(5)6/h2,4-5,8,10-13,20,23H,1,3,6-7,9,14-18H2;2*(H,3,4)(H,5,6)
InChIKeyLSXWVCIPDXUVCM-UHFFFAOYSA-N
XLogP-2.23
TPSA175.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium (CID 25175) is bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium is C=CCC(C[NH2+]CC[NH+]1CCCCC1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O.
What is the InChIKey of bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium?
The InChIKey is LSXWVCIPDXUVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2.2C2H2O4/c1-2-9-20(18-23-14-17-24-15-6-3-7-16-24)22-13-8-11-19-10-4-5-12-21(19)22;2*3-1(4)2(5)6/h2,4-5,8,10-13,20,23H,1,3,6-7,9,14-18H2;2*(H,3,4)(H,5,6).
What are the key properties of bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium has a molecular weight of 502.56 g/mol, XLogP of -2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-piperidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 25175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).