2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride

C32H35ClN8 — CID 90673829

IUPAC2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride
SMILESCl.c1ccc(N2CCN(Cc3ccc4nc5ccc(CN6CCN(c7ccccn7)CC6)cc5nc4c3)CC2)nc1
InChIInChI=1S/C32H34N8.ClH/c1-3-11-33-31(5-1)39-17-13-37(14-18-39)23-25-7-9-27-29(21-25)36-30-22-26(8-10-28(30)35-27)24-38-15-19-40(20-16-38)32-6-2-4-12-34-32;/h1-12,21-22H,13-20,23-24H2;1H
InChIKeyJXFBZPXSDXNOPS-UHFFFAOYSA-N
MW567.14 g/mol
LogP4.64
Rot. Bonds6

About 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride

2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride (PubChem CID 90673829) has the molecular formula C32H35ClN8 and a molecular weight of 567.14 g/mol. Its IUPAC name is 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride.

Molecular Properties

Compound Name2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride
PubChem CID90673829
Molecular FormulaC32H35ClN8
Molecular Weight567.14 g/mol
Exact Mass566.27
IUPAC Name2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride
SMILESCl.c1ccc(N2CCN(Cc3ccc4nc5ccc(CN6CCN(c7ccccn7)CC6)cc5nc4c3)CC2)nc1
InChIInChI=1S/C32H34N8.ClH/c1-3-11-33-31(5-1)39-17-13-37(14-18-39)23-25-7-9-27-29(21-25)36-30-22-26(8-10-28(30)35-27)24-38-15-19-40(20-16-38)32-6-2-4-12-34-32;/h1-12,21-22H,13-20,23-24H2;1H
InChIKeyJXFBZPXSDXNOPS-UHFFFAOYSA-N
XLogP4.64
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.14
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride?
The IUPAC name of 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride (CID 90673829) is 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride.
What is the SMILES notation for 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride?
The canonical SMILES for 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride is Cl.c1ccc(N2CCN(Cc3ccc4nc5ccc(CN6CCN(c7ccccn7)CC6)cc5nc4c3)CC2)nc1.
What is the InChIKey of 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride?
The InChIKey is JXFBZPXSDXNOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8.ClH/c1-3-11-33-31(5-1)39-17-13-37(14-18-39)23-25-7-9-27-29(21-25)36-30-22-26(8-10-28(30)35-27)24-38-15-19-40(20-16-38)32-6-2-4-12-34-32;/h1-12,21-22H,13-20,23-24H2;1H.
What are the key properties of 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride?
2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride has a molecular weight of 567.14 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenazine;hydrochloride is sourced from PubChem (CID 90673829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).