N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide

C20H22ClN6O2+ — CID 10553229

IUPACN'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(Cl)n[n+]1C/C(=C1/N=C(c2ccccc2)OC1=O)N(C)C
InChIInChI=1S/C20H22ClN6O2/c1-25(2)13-22-17-11-10-16(21)24-27(17)12-15(26(3)4)18-20(28)29-19(23-18)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3/q+1/b18-15-
InChIKeyGBKZASZKTIYSAO-SDXDJHTJSA-N
MW413.89 g/mol
LogP2.02
Rot. Bonds6

About N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide

N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide (PubChem CID 10553229) has the molecular formula C20H22ClN6O2+ and a molecular weight of 413.89 g/mol. Its IUPAC name is N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide
PubChem CID10553229
Molecular FormulaC20H22ClN6O2+
Molecular Weight413.89 g/mol
Exact Mass413.15
IUPAC NameN'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(Cl)n[n+]1C/C(=C1/N=C(c2ccccc2)OC1=O)N(C)C
InChIInChI=1S/C20H22ClN6O2/c1-25(2)13-22-17-11-10-16(21)24-27(17)12-15(26(3)4)18-20(28)29-19(23-18)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3/q+1/b18-15-
InChIKeyGBKZASZKTIYSAO-SDXDJHTJSA-N
XLogP2.02
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 52.02
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-bromo-1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5-one
CID 3734971
4-[bis(dimethylamino)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 21179103
(4Z)-4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one
CID 13148826
(4E)-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 58657938
4-[bis[(4-chlorophenyl)sulfanyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 34924396
(4Z)-4-(3-methylbut-2-enylidene)-2-phenyl-1,3-oxazol-5-one
CID 42603547
2-(3-chlorophenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488951
(4Z)-4-(chloromethylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369649
(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde
CID 102599062
N'-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)-N,N-dimethylmethanimidamide
CID 15724068
ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate
CID 10515540
4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one
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Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide (CID 10553229) is N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccc(Cl)n[n+]1C/C(=C1/N=C(c2ccccc2)OC1=O)N(C)C.
What is the InChIKey of N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide?
The InChIKey is GBKZASZKTIYSAO-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H22ClN6O2/c1-25(2)13-22-17-11-10-16(21)24-27(17)12-15(26(3)4)18-20(28)29-19(23-18)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3/q+1/b18-15-.
What are the key properties of N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide?
N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide has a molecular weight of 413.89 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-2-[(2Z)-2-(dimethylamino)-2-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)ethyl]pyridazin-2-ium-3-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 10553229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).