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

C13H20N3O3+ — CID 135964581

IUPAC5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESC[N+]1(C)CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C13H19N3O3/c1-16(2)5-3-15(4-6-16)14-9-10-7-11(17)13(19)12(18)8-10/h7-9H,3-6H2,1-2H3,(H2-,14,17,18,19)/p+1
InChIKeyBBXOBYDHXRUUEW-UHFFFAOYSA-O
MW266.32 g/mol
LogP0.53
Rot. Bonds2

About 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol

5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135964581) has the molecular formula C13H20N3O3+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135964581
Molecular FormulaC13H20N3O3+
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESC[N+]1(C)CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C13H19N3O3/c1-16(2)5-3-15(4-6-16)14-9-10-7-11(17)13(19)12(18)8-10/h7-9H,3-6H2,1-2H3,(H2-,14,17,18,19)/p+1
InChIKeyBBXOBYDHXRUUEW-UHFFFAOYSA-O
XLogP0.53
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
(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
(4E)-2,3-dihydroxy-4-[(morpholin-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135519976
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
(E)-3,4,5-Trihydroxybenzaldehyde O-methyl oxime (17)
CID 136661642
2-Methoxy-5-{[(4-methyl-1-piperazinyl)imino]methyl}phenol
CID 6894200
4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135684994
[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide
CID 135476761
4-[(E)-(tert-butylhydrazinylidene)methyl]benzene-1,2,3-triol
CID 135615335
4-[(Z)-morpholinoiminomethyl]benzene-1,2,3-triol
CID 135964574
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
CID 135964575

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol (CID 135964581) is 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol is C[N+]1(C)CCN(/N=C\c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is BBXOBYDHXRUUEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3/c1-16(2)5-3-15(4-6-16)14-9-10-7-11(17)13(19)12(18)8-10/h7-9H,3-6H2,1-2H3,(H2-,14,17,18,19)/p+1.
What are the key properties of 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 266.32 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135964581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).