3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid

C23H27N2O6+ — CID 87262229

IUPAC3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid
SMILESCCc1ccc(C2CC(CC)(C(=O)O)C[N+](C(=O)O)(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H26N2O6/c1-3-16-5-7-17(8-6-16)18-13-23(4-2,21(26)27)15-25(14-18,22(28)29)20-11-9-19(10-12-20)24(30)31/h5-12,18H,3-4,13-15H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKeyLYHPEERDMRDJNL-UHFFFAOYSA-O
MW427.48 g/mol
LogP4.81
Rot. Bonds6

About 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid

3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid (PubChem CID 87262229) has the molecular formula C23H27N2O6+ and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid
PubChem CID87262229
Molecular FormulaC23H27N2O6+
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid
SMILESCCc1ccc(C2CC(CC)(C(=O)O)C[N+](C(=O)O)(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H26N2O6/c1-3-16-5-7-17(8-6-16)18-13-23(4-2,21(26)27)15-25(14-18,22(28)29)20-11-9-19(10-12-20)24(30)31/h5-12,18H,3-4,13-15H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKeyLYHPEERDMRDJNL-UHFFFAOYSA-O
XLogP4.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid?
The IUPAC name of 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid (CID 87262229) is 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid.
What is the SMILES notation for 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid?
The canonical SMILES for 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid is CCc1ccc(C2CC(CC)(C(=O)O)C[N+](C(=O)O)(c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid?
The InChIKey is LYHPEERDMRDJNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O6/c1-3-16-5-7-17(8-6-16)18-13-23(4-2,21(26)27)15-25(14-18,22(28)29)20-11-9-19(10-12-20)24(30)31/h5-12,18H,3-4,13-15H2,1-2H3,(H-,26,27,28,29)/p+1.
What are the key properties of 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid?
3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-ethylphenyl)-1-(4-nitrophenyl)piperidin-1-ium-1,3-dicarboxylic acid is sourced from PubChem (CID 87262229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).