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

C25H32N2O8 — CID 25173

IUPACbis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium
SMILESC=CCC(C[NH2+]CCC1CCC[NH2+]1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C21H28N2.2C2H2O4/c1-2-7-18(16-22-15-13-19-10-6-14-23-19)21-12-5-9-17-8-3-4-11-20(17)21;2*3-1(4)2(5)6/h2-5,8-9,11-12,18-19,22-23H,1,6-7,10,13-16H2;2*(H,3,4)(H,5,6)
InChIKeyNIYUOWSCWVSKTE-UHFFFAOYSA-N
MW488.54 g/mol
LogP-2.18
Rot. Bonds8

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

bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium (PubChem CID 25173) has the molecular formula C25H32N2O8 and a molecular weight of 488.54 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium
PubChem CID25173
Molecular FormulaC25H32N2O8
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Namebis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium
SMILESC=CCC(C[NH2+]CCC1CCC[NH2+]1)c1cccc2ccccc12.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C21H28N2.2C2H2O4/c1-2-7-18(16-22-15-13-19-10-6-14-23-19)21-12-5-9-17-8-3-4-11-20(17)21;2*3-1(4)2(5)6/h2-5,8-9,11-12,18-19,22-23H,1,6-7,10,13-16H2;2*(H,3,4)(H,5,6)
InChIKeyNIYUOWSCWVSKTE-UHFFFAOYSA-N
XLogP-2.18
TPSA188.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 5-2.18
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-pyrrolidin-1-ium-2-ylethyl)azanium?
The IUPAC name of bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium (CID 25173) is bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium.
What is the SMILES notation for bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium?
The canonical SMILES for bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium is C=CCC(C[NH2+]CCC1CCC[NH2+]1)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-pyrrolidin-1-ium-2-ylethyl)azanium?
The InChIKey is NIYUOWSCWVSKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.2C2H2O4/c1-2-7-18(16-22-15-13-19-10-6-14-23-19)21-12-5-9-17-8-3-4-11-20(17)21;2*3-1(4)2(5)6/h2-5,8-9,11-12,18-19,22-23H,1,6-7,10,13-16H2;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-pyrrolidin-1-ium-2-ylethyl)azanium?
bis(2-hydroxy-2-oxoacetate);2-naphthalen-1-ylpent-4-enyl(2-pyrrolidin-1-ium-2-ylethyl)azanium has a molecular weight of 488.54 g/mol, XLogP of -2.18, 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-pyrrolidin-1-ium-2-ylethyl)azanium is sourced from PubChem (CID 25173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).