1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate

C24H26N2O2 — CID 87733490

IUPAC1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate
SMILESO=C([O-])[N+]1(Cc2ccccc2CCc2cccc3ccccc23)CCNCC1
InChIInChI=1S/C24H26N2O2/c27-24(28)26(16-14-25-15-17-26)18-22-8-2-1-6-19(22)12-13-21-10-5-9-20-7-3-4-11-23(20)21/h1-11,25H,12-18H2
InChIKeySVZVGLIMDWZXOS-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.89
Rot. Bonds5

About 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate

1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate (PubChem CID 87733490) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate
PubChem CID87733490
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate
SMILESO=C([O-])[N+]1(Cc2ccccc2CCc2cccc3ccccc23)CCNCC1
InChIInChI=1S/C24H26N2O2/c27-24(28)26(16-14-25-15-17-26)18-22-8-2-1-6-19(22)12-13-21-10-5-9-20-7-3-4-11-23(20)21/h1-11,25H,12-18H2
InChIKeySVZVGLIMDWZXOS-UHFFFAOYSA-N
XLogP2.89
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate?
The IUPAC name of 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate (CID 87733490) is 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate.
What is the SMILES notation for 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate?
The canonical SMILES for 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate is O=C([O-])[N+]1(Cc2ccccc2CCc2cccc3ccccc23)CCNCC1.
What is the InChIKey of 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate?
The InChIKey is SVZVGLIMDWZXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c27-24(28)26(16-14-25-15-17-26)18-22-8-2-1-6-19(22)12-13-21-10-5-9-20-7-3-4-11-23(20)21/h1-11,25H,12-18H2.
What are the key properties of 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate?
1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-naphthalen-1-ylethyl)phenyl]methyl]piperazin-1-ium-1-carboxylate is sourced from PubChem (CID 87733490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).