4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium

C21H28ClN2+ — CID 3030285

IUPAC4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN2/c1-3-24(4-2)16-14-23(15-17-24)21(18-10-6-5-7-11-18)19-12-8-9-13-20(19)22/h5-13,21H,3-4,14-17H2,1-2H3/q+1
InChIKeyPLUPPAGLCIEDKD-UHFFFAOYSA-N
MW343.92 g/mol
LogP4.60
Rot. Bonds5

About 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium

4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium (PubChem CID 3030285) has the molecular formula C21H28ClN2+ and a molecular weight of 343.92 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium.

Molecular Properties

Compound Name4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium
PubChem CID3030285
Molecular FormulaC21H28ClN2+
Molecular Weight343.92 g/mol
Exact Mass343.19
IUPAC Name4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN2/c1-3-24(4-2)16-14-23(15-17-24)21(18-10-6-5-7-11-18)19-12-8-9-13-20(19)22/h5-13,21H,3-4,14-17H2,1-2H3/q+1
InChIKeyPLUPPAGLCIEDKD-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium?
The IUPAC name of 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium (CID 3030285) is 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium.
What is the SMILES notation for 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium?
The canonical SMILES for 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium is CC[N+]1(CC)CCN(C(c2ccccc2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium?
The InChIKey is PLUPPAGLCIEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN2/c1-3-24(4-2)16-14-23(15-17-24)21(18-10-6-5-7-11-18)19-12-8-9-13-20(19)22/h5-13,21H,3-4,14-17H2,1-2H3/q+1.
What are the key properties of 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium?
4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium has a molecular weight of 343.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)-phenylmethyl]-1,1-diethylpiperazin-1-ium is sourced from PubChem (CID 3030285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).