1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium

C22H31N2+ — CID 7440725

IUPAC1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
SMILESCc1ccc(C)c(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C22H30N2/c1-17(2)21-9-7-20(8-10-21)16-23-11-13-24(14-12-23)22-15-18(3)5-6-19(22)4/h5-10,15,17H,11-14,16H2,1-4H3/p+1
InChIKeyCHSGVYCMVYIQFC-UHFFFAOYSA-O
MW323.50 g/mol
LogP3.33
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium

1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium (PubChem CID 7440725) has the molecular formula C22H31N2+ and a molecular weight of 323.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
PubChem CID7440725
Molecular FormulaC22H31N2+
Molecular Weight323.50 g/mol
Exact Mass323.25
IUPAC Name1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
SMILESCc1ccc(C)c(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)c1
InChIInChI=1S/C22H30N2/c1-17(2)21-9-7-20(8-10-21)16-23-11-13-24(14-12-23)22-15-18(3)5-6-19(22)4/h5-10,15,17H,11-14,16H2,1-4H3/p+1
InChIKeyCHSGVYCMVYIQFC-UHFFFAOYSA-O
XLogP3.33
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6942850
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 2244823
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
CID 7440971
1-(2-methyl-5-propan-2-ylphenyl)-4-(2-methylpropyl)piperazine
CID 176933716
7-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9300376
1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744349
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium (CID 7440725) is 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium is Cc1ccc(C)c(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium?
The InChIKey is CHSGVYCMVYIQFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2/c1-17(2)21-9-7-20(8-10-21)16-23-11-13-24(14-12-23)22-15-18(3)5-6-19(22)4/h5-10,15,17H,11-14,16H2,1-4H3/p+1.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium has a molecular weight of 323.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 7440725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).