6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol

C20H22BrN3O+2 — CID 9280219

IUPAC6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C20H20BrN3O/c21-16-2-3-18-15(13-16)1-4-20(25)19(18)14-23-9-11-24(12-10-23)17-5-7-22-8-6-17/h1-8,13,25H,9-12,14H2/p+2
InChIKeyOVDHSFZCTRQNCV-UHFFFAOYSA-P
MW400.32 g/mol
LogP2.03
Rot. Bonds3

About 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol

6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol (PubChem CID 9280219) has the molecular formula C20H22BrN3O+2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
PubChem CID9280219
Molecular FormulaC20H22BrN3O+2
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C20H20BrN3O/c21-16-2-3-18-15(13-16)1-4-20(25)19(18)14-23-9-11-24(12-10-23)17-5-7-22-8-6-17/h1-8,13,25H,9-12,14H2/p+2
InChIKeyOVDHSFZCTRQNCV-UHFFFAOYSA-P
XLogP2.03
TPSA42.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol (CID 9280219) is 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol is Oc1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol?
The InChIKey is OVDHSFZCTRQNCV-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H20BrN3O/c21-16-2-3-18-15(13-16)1-4-20(25)19(18)14-23-9-11-24(12-10-23)17-5-7-22-8-6-17/h1-8,13,25H,9-12,14H2/p+2.
What are the key properties of 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol?
6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol has a molecular weight of 400.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]naphthalen-2-ol is sourced from PubChem (CID 9280219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).