(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate

C18H16N2O — CID 134925522

IUPAC(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N/[N+](=C\C/C=C\c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H16N2O/c21-18-17(16-12-5-2-6-13-16)20(19-18)14-8-7-11-15-9-3-1-4-10-15/h1-7,9-14,17H,8H2/b11-7-,20-14-
InChIKeyRRMDNSDTNXQBPN-BHURLIEPSA-N
MW276.34 g/mol
LogP2.60
Rot. Bonds4

About (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate

(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate (PubChem CID 134925522) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate.

Molecular Properties

Compound Name(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
PubChem CID134925522
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
SMILES[O-]C1=N/[N+](=C\C/C=C\c2ccccc2)C1c1ccccc1
InChIInChI=1S/C18H16N2O/c21-18-17(16-12-5-2-6-13-16)20(19-18)14-8-7-11-15-9-3-1-4-10-15/h1-7,9-14,17H,8H2/b11-7-,20-14-
InChIKeyRRMDNSDTNXQBPN-BHURLIEPSA-N
XLogP2.60
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(S,S)-2,2'-Methylenebis(4-phenyl-2-oxazoline)
CID 736684
(4R)-4-phenyl-2-[[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-dihydro-1,3-oxazole
CID 1268081
Bis(4-phenyl-4,5-dihydrooxazol-2-yl)methane
CID 3611900
(4R)-4-phenyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 57815569
N-[(1R)-2-methoxy-1-phenylethyl]-2-methylpropan-1-imine
CID 10465557
(1E)-N-[(1R)-2-Methoxy-1-phenylethyl]butan-1-imine
CID 10845916
N-[(1R)-2-methoxy-1-phenylethyl]-1-phenylmethanimine
CID 10868377
2-cyclohexyl-N-[(1R)-2-methoxy-1-phenylethyl]ethanimine
CID 11054383
N-[(1S)-2-methoxy-1-phenylethyl]-1-phenylmethanimine
CID 11436387
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate
CID 13017105
1-cyclohexyl-N-[(1R)-2-methoxy-1-phenylethyl]methanimine
CID 13326158

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate?
The IUPAC name of (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate (CID 134925522) is (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate.
What is the SMILES notation for (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate?
The canonical SMILES for (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate is [O-]C1=N/[N+](=C\C/C=C\c2ccccc2)C1c1ccccc1.
What is the InChIKey of (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate?
The InChIKey is RRMDNSDTNXQBPN-BHURLIEPSA-N. The full InChI is InChI=1S/C18H16N2O/c21-18-17(16-12-5-2-6-13-16)20(19-18)14-8-7-11-15-9-3-1-4-10-15/h1-7,9-14,17H,8H2/b11-7-,20-14-.
What are the key properties of (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate?
(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate has a molecular weight of 276.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate is sourced from PubChem (CID 134925522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).