methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C22H31N3O4S — CID 135770198

IUPACmethanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCS(=O)(=O)O.Cc1cc(C)c(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1
InChIInChI=1S/C21H27N3O.CH4O3S/c1-16-12-17(2)20(18(3)13-16)15-23-8-10-24(11-9-23)22-14-19-6-4-5-7-21(19)25;1-5(2,3)4/h4-7,12-14,25H,8-11,15H2,1-3H3;1H3,(H,2,3,4)/b22-14+;
InChIKeyYJWMAPFRJNVDKW-CWUUNJJBSA-N
MW433.57 g/mol
LogP2.97
Rot. Bonds4

About methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135770198) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Namemethanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135770198
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Namemethanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCS(=O)(=O)O.Cc1cc(C)c(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1
InChIInChI=1S/C21H27N3O.CH4O3S/c1-16-12-17(2)20(18(3)13-16)15-23-8-10-24(11-9-23)22-14-19-6-4-5-7-21(19)25;1-5(2,3)4/h4-7,12-14,25H,8-11,15H2,1-3H3;1H3,(H,2,3,4)/b22-14+;
InChIKeyYJWMAPFRJNVDKW-CWUUNJJBSA-N
XLogP2.97
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol with MolForge

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Related Compounds

2-[({4-[(2,4-Dimethylphenyl)methyl]piperazin-1-YL}imino)methyl]phenol
CID 879214
2-(((4-(1-Naphthylmethyl)-1-piperazinyl)imino)methyl)phenol
CID 135470756
2-{(1E)-N-[4-(4-methylbenzyl)-1-piperazinyl]ethanimidoyl}phenol
CID 135492308
2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135583279
2-{[(4-Benzylpiperazin-1-yl)imino]methyl}phenol
CID 869956
4-[({4-[(2,4-Dimethylphenyl)methyl]piperazin-1-YL}imino)methyl]benzene-1,3-diol
CID 879042
4-{[(4-Benzylpiperazin-1-yl)imino]methyl}-2,6-di-tert-butylphenol
CID 1588913
2-((1Z)-2-{4-[(4-methylphenyl)methyl]piperazinyl}-2-azavinyl)phenol
CID 135470758
(E)-2-(1-((4-(2,4-dimethylbenzyl)piperazin-1-yl)imino)ethyl)phenol
CID 135547321
2-[(Z)-C-methyl-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]carbonimidoyl]phenol
CID 135948708
(E)-2-allyl-6-(((4-(naphthalen-1-ylmethyl)piperazin-1-yl)imino)methyl)phenol
CID 135519242
2-((E)-{[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135635818

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135770198) is methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is CS(=O)(=O)O.Cc1cc(C)c(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1.
What is the InChIKey of methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is YJWMAPFRJNVDKW-CWUUNJJBSA-N. The full InChI is InChI=1S/C21H27N3O.CH4O3S/c1-16-12-17(2)20(18(3)13-16)15-23-8-10-24(11-9-23)22-14-19-6-4-5-7-21(19)25;1-5(2,3)4/h4-7,12-14,25H,8-11,15H2,1-3H3;1H3,(H,2,3,4)/b22-14+;.
What are the key properties of methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 433.57 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135770198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).