1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium

C22H29N2+ — CID 57259132

IUPAC1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium
SMILESCc1ccc([N+]2(C)CCN([C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H29N2/c1-17-9-10-22(18(2)15-17)24(3)13-11-23(12-14-24)21-16-20(21)19-7-5-4-6-8-19/h4-10,15,20-21H,11-14,16H2,1-3H3/q+1/t20-,21-/m0/s1
InChIKeyFRZPZWHWDCICLU-SFTDATJTSA-N
MW321.49 g/mol
LogP4.11
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium

1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium (PubChem CID 57259132) has the molecular formula C22H29N2+ and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium
PubChem CID57259132
Molecular FormulaC22H29N2+
Molecular Weight321.49 g/mol
Exact Mass321.23
IUPAC Name1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium
SMILESCc1ccc([N+]2(C)CCN([C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C22H29N2/c1-17-9-10-22(18(2)15-17)24(3)13-11-23(12-14-24)21-16-20(21)19-7-5-4-6-8-19/h4-10,15,20-21H,11-14,16H2,1-3H3/q+1/t20-,21-/m0/s1
InChIKeyFRZPZWHWDCICLU-SFTDATJTSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.11
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 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium?
The IUPAC name of 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium (CID 57259132) is 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium?
The canonical SMILES for 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium is Cc1ccc([N+]2(C)CCN([C@H]3C[C@H]3c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium?
The InChIKey is FRZPZWHWDCICLU-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29N2/c1-17-9-10-22(18(2)15-17)24(3)13-11-23(12-14-24)21-16-20(21)19-7-5-4-6-8-19/h4-10,15,20-21H,11-14,16H2,1-3H3/q+1/t20-,21-/m0/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium?
1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium has a molecular weight of 321.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-1-methyl-4-[(1S,2S)-2-phenylcyclopropyl]piperazin-1-ium is sourced from PubChem (CID 57259132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).