N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

C18H24Cl2N6O2 — CID 45265950

IUPACN'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\O)c1ccc(N2CCN(c3ccc(/C(N)=N/O)cc3)CC2)cc1
InChIInChI=1S/C18H22N6O2.2ClH/c19-17(21-25)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(20)22-26;;/h1-8,25-26H,9-12H2,(H2,19,21)(H2,20,22);2*1H
InChIKeyQUHLQSWCFSNXGY-UHFFFAOYSA-N
MW427.34 g/mol
LogP2.05
Rot. Bonds4

About N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride

N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45265950) has the molecular formula C18H24Cl2N6O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45265950
Molecular FormulaC18H24Cl2N6O2
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC NameN'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\O)c1ccc(N2CCN(c3ccc(/C(N)=N/O)cc3)CC2)cc1
InChIInChI=1S/C18H22N6O2.2ClH/c19-17(21-25)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(20)22-26;;/h1-8,25-26H,9-12H2,(H2,19,21)(H2,20,22);2*1H
InChIKeyQUHLQSWCFSNXGY-UHFFFAOYSA-N
XLogP2.05
TPSA123.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride (CID 45265950) is N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\O)c1ccc(N2CCN(c3ccc(/C(N)=N/O)cc3)CC2)cc1.
What is the InChIKey of N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is QUHLQSWCFSNXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.2ClH/c19-17(21-25)13-1-5-15(6-2-13)23-9-11-24(12-10-23)16-7-3-14(4-8-16)18(20)22-26;;/h1-8,25-26H,9-12H2,(H2,19,21)(H2,20,22);2*1H.
What are the key properties of N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride?
N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 427.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]piperazin-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).