3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride

C20H23Br2ClN2Se — CID 162662242

IUPAC3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride
SMILESCN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl
InChIInChI=1S/C20H22Br2N2Se.ClH/c1-23-10-3-2-4-16(23)9-11-24-17-7-5-14(21)12-19(17)25-20-13-15(22)6-8-18(20)24;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H
InChIKeyPYYZTZRTNNOLCD-UHFFFAOYSA-N
MW565.64 g/mol
LogP4.61
Rot. Bonds3

About 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride

3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride (PubChem CID 162662242) has the molecular formula C20H23Br2ClN2Se and a molecular weight of 565.64 g/mol. Its IUPAC name is 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride.

Molecular Properties

Compound Name3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride
PubChem CID162662242
Molecular FormulaC20H23Br2ClN2Se
Molecular Weight565.64 g/mol
Exact Mass563.91
IUPAC Name3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride
SMILESCN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl
InChIInChI=1S/C20H22Br2N2Se.ClH/c1-23-10-3-2-4-16(23)9-11-24-17-7-5-14(21)12-19(17)25-20-13-15(22)6-8-18(20)24;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H
InChIKeyPYYZTZRTNNOLCD-UHFFFAOYSA-N
XLogP4.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride?
The IUPAC name of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride (CID 162662242) is 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride.
What is the SMILES notation for 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride?
The canonical SMILES for 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride is CN1CCCCC1CCN1c2ccc(Br)cc2[Se]c2cc(Br)ccc21.Cl.
What is the InChIKey of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride?
The InChIKey is PYYZTZRTNNOLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2Se.ClH/c1-23-10-3-2-4-16(23)9-11-24-17-7-5-14(21)12-19(17)25-20-13-15(22)6-8-18(20)24;/h5-8,12-13,16H,2-4,9-11H2,1H3;1H.
What are the key properties of 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride?
3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride has a molecular weight of 565.64 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-[2-(1-methylpiperidin-2-yl)ethyl]phenoselenazine;hydrochloride is sourced from PubChem (CID 162662242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).