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

C13H20N3O2+ — CID 135964586

IUPAC4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
SMILESC[N+]1(C)CCN(/N=C\c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C13H19N3O2/c1-16(2)7-5-15(6-8-16)14-10-11-3-4-12(17)13(18)9-11/h3-4,9-10H,5-8H2,1-2H3,(H-,14,17,18)/p+1
InChIKeyYDCKICYNMDDRRC-UHFFFAOYSA-O
MW250.32 g/mol
LogP0.82
Rot. Bonds2

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

4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135964586) has the molecular formula C13H20N3O2+ and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
PubChem CID135964586
Molecular FormulaC13H20N3O2+
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Name4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
SMILESC[N+]1(C)CCN(/N=C\c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C13H19N3O2/c1-16(2)7-5-15(6-8-16)14-10-11-3-4-12(17)13(18)9-11/h3-4,9-10H,5-8H2,1-2H3,(H-,14,17,18)/p+1
InChIKeyYDCKICYNMDDRRC-UHFFFAOYSA-O
XLogP0.82
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.82
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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Related Compounds

(4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 135421639
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
(4Z)-4-[[(2,6-dimethylpiperidino)amino]methylene]-2-hydroxy-cyclohexa-2,5-dien-1-one
CID 135679010
1,2-Benzenediol,4-[(1-piperidinylimino)methyl]-
CID 135691225
2-methoxy-5-[(E)-morpholin-4-yliminomethyl]phenol
CID 6903171
3-[(E)-(piperidin-1-ylimino)methyl]benzene-1,2-diol
CID 135517573
Benzaldehyde, 3,4-dihydroxy, O-methyloxime
CID 135443391
5-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenol
CID 9675390
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135548604
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
Hydrazinium, 1,1,1-trimethyl-2-vanillylidene-, iodide
CID 135534535
4-(N-Methylformimidoyl)pyrocatechol
CID 201278

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol (CID 135964586) is 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol is C[N+]1(C)CCN(/N=C\c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is YDCKICYNMDDRRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O2/c1-16(2)7-5-15(6-8-16)14-10-11-3-4-12(17)13(18)9-11/h3-4,9-10H,5-8H2,1-2H3,(H-,14,17,18)/p+1.
What are the key properties of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol?
4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 250.32 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135964586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).