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

C13H20N3O3+ — CID 135964576

IUPAC4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESC[N+]1(C)CCN(/N=C\c2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C13H19N3O3/c1-16(2)7-5-15(6-8-16)14-9-10-3-4-11(17)13(19)12(10)18/h3-4,9H,5-8H2,1-2H3,(H2-,14,17,18,19)/p+1
InChIKeyRLRFEJPWFZQVRJ-UHFFFAOYSA-O
MW266.32 g/mol
LogP0.53
Rot. Bonds2

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

4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135964576) has the molecular formula C13H20N3O3+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135964576
Molecular FormulaC13H20N3O3+
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESC[N+]1(C)CCN(/N=C\c2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C13H19N3O3/c1-16(2)7-5-15(6-8-16)14-9-10-3-4-11(17)13(19)12(10)18/h3-4,9H,5-8H2,1-2H3,(H2-,14,17,18,19)/p+1
InChIKeyRLRFEJPWFZQVRJ-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_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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol (CID 135964576) is 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol is C[N+]1(C)CCN(/N=C\c2ccc(O)c(O)c2O)CC1.
What is the InChIKey of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is RLRFEJPWFZQVRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3/c1-16(2)7-5-15(6-8-16)14-9-10-3-4-11(17)13(19)12(10)18/h3-4,9H,5-8H2,1-2H3,(H2-,14,17,18,19)/p+1.
What are the key properties of 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol?
4-[(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 4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135964576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).