N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride

C18H17ClN6O2 — CID 135407885

IUPACN'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride
SMILESCl.N/C(=N/O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cn3)cc2)nc1
InChIInChI=1S/C18H16N6O2.ClH/c19-17(23-25)13-5-7-15(21-9-13)11-1-2-12(4-3-11)16-8-6-14(10-22-16)18(20)24-26;/h1-10,25-26H,(H2,19,23)(H2,20,24);1H
InChIKeyJKRCJVXJTQQHGC-UHFFFAOYSA-N
MW384.83 g/mol
LogP2.42
Rot. Bonds4

About N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride

N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride (PubChem CID 135407885) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride
PubChem CID135407885
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC NameN'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride
SMILESCl.N/C(=N/O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cn3)cc2)nc1
InChIInChI=1S/C18H16N6O2.ClH/c19-17(23-25)13-5-7-15(21-9-13)11-1-2-12(4-3-11)16-8-6-14(10-22-16)18(20)24-26;/h1-10,25-26H,(H2,19,23)(H2,20,24);1H
InChIKeyJKRCJVXJTQQHGC-UHFFFAOYSA-N
XLogP2.42
TPSA143.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 52.42
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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Related Compounds

N'-hydroxy-6-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]furan-2-yl]pyridine-3-carboximidamide
CID 135676648
N'-hydroxy-6-[5-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-2-yl]pyridine-3-carboximidamide
CID 135447764
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
N'-hydroxy-6-[5-[3-(N'-hydroxycarbamimidoyl)phenyl]furan-2-yl]pyridine-3-carboximidamide
CID 172928997
N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide
CID 11849847
6-(2,2-difluoroethoxy)-N'-hydroxypyridine-3-carboximidamide
CID 82003968
4-(2-amino-1,3-thiazol-4-yl)-N'-hydroxybenzenecarboximidamide
CID 16773762
N'-hydroxy-6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]pyridine-3-carboximidamide
CID 177181235
6-[cyclopropyl(methyl)amino]-N'-hydroxypyridine-3-carboximidamide
CID 43265005
N'-hydroxy-6-pyrrolidin-1-ylpyridine-3-carboximidamide
CID 74313861
[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamic acid
CID 135183930
N'-hydroxy-4-(4-hydroxyphenyl)benzenecarboximidamide
CID 4071161

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride?
The IUPAC name of N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride (CID 135407885) is N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride.
What is the SMILES notation for N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride?
The canonical SMILES for N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride is Cl.N/C(=N/O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cn3)cc2)nc1.
What is the InChIKey of N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride?
The InChIKey is JKRCJVXJTQQHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2.ClH/c19-17(23-25)13-5-7-15(21-9-13)11-1-2-12(4-3-11)16-8-6-14(10-22-16)18(20)24-26;/h1-10,25-26H,(H2,19,23)(H2,20,24);1H.
What are the key properties of N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride?
N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride has a molecular weight of 384.83 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-[4-[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]phenyl]pyridine-3-carboximidamide;hydrochloride is sourced from PubChem (CID 135407885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).