4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile

C23H17N2O+ — CID 139741777

IUPAC4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C23H17N2O/c24-16-18-10-13-21(14-11-18)26-23-15-12-20-8-4-5-9-22(20)25(23)17-19-6-2-1-3-7-19/h1-15H,17H2/q+1
InChIKeyKBTNBKWJDDHDDU-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.84
Rot. Bonds4

About 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile

4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile (PubChem CID 139741777) has the molecular formula C23H17N2O+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile
PubChem CID139741777
Molecular FormulaC23H17N2O+
Molecular Weight337.40 g/mol
Exact Mass337.13
IUPAC Name4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile
SMILESN#Cc1ccc(Oc2ccc3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C23H17N2O/c24-16-18-10-13-21(14-11-18)26-23-15-12-20-8-4-5-9-22(20)25(23)17-19-6-2-1-3-7-19/h1-15H,17H2/q+1
InChIKeyKBTNBKWJDDHDDU-UHFFFAOYSA-N
XLogP4.84
TPSA36.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.84
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

2-(1-benzylquinolin-1-ium-2-yl)oxyacetonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742335
4-(4-benzylphenoxy)benzonitrile
CID 134587761
1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742245
1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742929
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742476
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
4-(8-methylnaphthalen-2-yl)oxybenzonitrile
CID 126674699
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8860240
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[3-(chloromethyl)quinolin-2-yl]oxybenzonitrile
CID 28964839

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile?
The IUPAC name of 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile (CID 139741777) is 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile.
What is the SMILES notation for 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile?
The canonical SMILES for 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile is N#Cc1ccc(Oc2ccc3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile?
The InChIKey is KBTNBKWJDDHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2O/c24-16-18-10-13-21(14-11-18)26-23-15-12-20-8-4-5-9-22(20)25(23)17-19-6-2-1-3-7-19/h1-15H,17H2/q+1.
What are the key properties of 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile?
4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile has a molecular weight of 337.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile is sourced from PubChem (CID 139741777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).