1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol

C42H36NO2+ — CID 162212914

IUPAC1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
SMILESOC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.c1ccc(C[n+]2cccc3ccccc32)cc1
InChIInChI=1S/C26H22O2.C16H14N/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17/h1-20,27-28H;1-12H,13H2/q;+1
InChIKeyZTBYRAMWAWCMRF-UHFFFAOYSA-N
MW586.76 g/mol
LogP8.03
Rot. Bonds7

About 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol

1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol (PubChem CID 162212914) has the molecular formula C42H36NO2+ and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol.

Molecular Properties

Compound Name1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
PubChem CID162212914
Molecular FormulaC42H36NO2+
Molecular Weight586.76 g/mol
Exact Mass586.27
IUPAC Name1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
SMILESOC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.c1ccc(C[n+]2cccc3ccccc32)cc1
InChIInChI=1S/C26H22O2.C16H14N/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17/h1-20,27-28H;1-12H,13H2/q;+1
InChIKeyZTBYRAMWAWCMRF-UHFFFAOYSA-N
XLogP8.03
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-[(4-tert-butylphenyl)methyl]quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742286
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-benzyl-7-fluoroquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742783
1-benzylquinolin-1-ium-7-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742153
1-benzylquinolin-1-ium-6-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741851
1-[[2,4,6-triethyl-3,5-bis(quinolin-1-ium-1-ylmethyl)phenyl]methyl]quinolin-1-ium trihexafluorophosphate
CID 45258147
1-[(4-bromophenyl)methyl]quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742155
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375

Frequently Asked Questions

What is the IUPAC name of 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol?
The IUPAC name of 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol (CID 162212914) is 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol.
What is the SMILES notation for 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol?
The canonical SMILES for 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol is OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.c1ccc(C[n+]2cccc3ccccc32)cc1.
What is the InChIKey of 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol?
The InChIKey is ZTBYRAMWAWCMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2.C16H14N/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17/h1-20,27-28H;1-12H,13H2/q;+1.
What are the key properties of 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol?
1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol has a molecular weight of 586.76 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol is sourced from PubChem (CID 162212914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).