4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol

C19H24N3O3+ — CID 135964577

IUPAC4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESC[N+]1(Cc2ccccc2)CCN(/N=C\c2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C19H23N3O3/c1-22(14-15-5-3-2-4-6-15)11-9-21(10-12-22)20-13-16-7-8-17(23)19(25)18(16)24/h2-8,13H,9-12,14H2,1H3,(H2-,20,23,24,25)/p+1
InChIKeyIPBQUNDHUNWJFD-UHFFFAOYSA-O
MW342.42 g/mol
LogP2.10
Rot. Bonds4

About 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol

4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135964577) has the molecular formula C19H24N3O3+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135964577
Molecular FormulaC19H24N3O3+
Molecular Weight342.42 g/mol
Exact Mass342.18
IUPAC Name4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESC[N+]1(Cc2ccccc2)CCN(/N=C\c2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C19H23N3O3/c1-22(14-15-5-3-2-4-6-15)11-9-21(10-12-22)20-13-16-7-8-17(23)19(25)18(16)24/h2-8,13H,9-12,14H2,1H3,(H2-,20,23,24,25)/p+1
InChIKeyIPBQUNDHUNWJFD-UHFFFAOYSA-O
XLogP2.10
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol with MolForge

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Related Compounds

2,6-Dimethoxy-4-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135492297
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
(4E)-4-[(2-benzyl-2-phenylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135520040
2-[(4-Benzyl-piperazin-1-ylimino)-methyl]-6-methoxy-phenol
CID 135576943
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
(E)-4-(((4-benzylpiperazin-1-yl)imino)methyl)benzene-1,2-diol
CID 135495568
4-[(1-Benzylpiperidin-4-yl)iminomethyl]benzene-1,3-diol
CID 155556840
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-2,6-dimethoxyphenol
CID 135631971
4-benzyl-N-(3,4,5-trimethoxybenzylidene)-1-piperazinamine
CID 5342738
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135603178
4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136934968
4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934969

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol (CID 135964577) is 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol is C[N+]1(Cc2ccccc2)CCN(/N=C\c2ccc(O)c(O)c2O)CC1.
What is the InChIKey of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is IPBQUNDHUNWJFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O3/c1-22(14-15-5-3-2-4-6-15)11-9-21(10-12-22)20-13-16-7-8-17(23)19(25)18(16)24/h2-8,13H,9-12,14H2,1H3,(H2-,20,23,24,25)/p+1.
What are the key properties of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 342.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135964577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).