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

C19H24N3O2+ — CID 135964587

IUPAC4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
SMILESC[N+]1(Cc2ccccc2)CCN(/N=C\c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C19H23N3O2/c1-22(15-16-5-3-2-4-6-16)11-9-21(10-12-22)20-14-17-7-8-18(23)19(24)13-17/h2-8,13-14H,9-12,15H2,1H3,(H-,20,23,24)/p+1
InChIKeyMNQWTTPZOBFZBW-UHFFFAOYSA-O
MW326.42 g/mol
LogP2.39
Rot. Bonds4

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

4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135964587) has the molecular formula C19H24N3O2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
PubChem CID135964587
Molecular FormulaC19H24N3O2+
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
SMILESC[N+]1(Cc2ccccc2)CCN(/N=C\c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C19H23N3O2/c1-22(15-16-5-3-2-4-6-16)11-9-21(10-12-22)20-14-17-7-8-18(23)19(24)13-17/h2-8,13-14H,9-12,15H2,1H3,(H-,20,23,24)/p+1
InChIKeyMNQWTTPZOBFZBW-UHFFFAOYSA-O
XLogP2.39
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol (CID 135964587) is 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol is C[N+]1(Cc2ccccc2)CCN(/N=C\c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is MNQWTTPZOBFZBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2/c1-22(15-16-5-3-2-4-6-16)11-9-21(10-12-22)20-14-17-7-8-18(23)19(24)13-17/h2-8,13-14H,9-12,15H2,1H3,(H-,20,23,24)/p+1.
What are the key properties of 4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
4-[(Z)-(4-benzyl-4-methylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 326.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-diol is sourced from PubChem (CID 135964587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).