[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol

C31H28NO2+ — CID 66602539

IUPAC[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)[n+]1C
InChIInChI=1S/C31H28NO2/c1-21-30-17-29(20-34)28(19-33)16-27(30)18-31(32(21)2)26-10-6-9-25(15-26)24-13-11-23(12-14-24)22-7-4-3-5-8-22/h3-18,33-34H,19-20H2,1-2H3/q+1
InChIKeyOMRHBQYUDOGREW-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.96
Rot. Bonds5

About [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol

[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol (PubChem CID 66602539) has the molecular formula C31H28NO2+ and a molecular weight of 446.57 g/mol. Its IUPAC name is [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol.

Molecular Properties

Compound Name[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol
PubChem CID66602539
Molecular FormulaC31H28NO2+
Molecular Weight446.57 g/mol
Exact Mass446.21
IUPAC Name[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol
SMILESCc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)[n+]1C
InChIInChI=1S/C31H28NO2/c1-21-30-17-29(20-34)28(19-33)16-27(30)18-31(32(21)2)26-10-6-9-25(15-26)24-13-11-23(12-14-24)22-7-4-3-5-8-22/h3-18,33-34H,19-20H2,1-2H3/q+1
InChIKeyOMRHBQYUDOGREW-UHFFFAOYSA-N
XLogP5.96
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.96
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

CID 87069318
CID 87069318
[5-(hydroxymethyl)azulen-6-yl]methanol
CID 130131537
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
CID 23296079
[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol
CID 123670473
[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
CID 66602729
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
1,3-diphenylbenzene;ethane;1-phenylnaphthalene;2-phenylnaphthalene
CID 157179117
4-(3,5-diphenylphenyl)-2-methyl-6-(4-naphthalen-1-ylphenyl)pyrimidine;2-methyl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)pyrimidine;2-methyl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 161366762
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol?
The IUPAC name of [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol (CID 66602539) is [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol.
What is the SMILES notation for [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol?
The canonical SMILES for [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol is Cc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)[n+]1C.
What is the InChIKey of [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol?
The InChIKey is OMRHBQYUDOGREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO2/c1-21-30-17-29(20-34)28(19-33)16-27(30)18-31(32(21)2)26-10-6-9-25(15-26)24-13-11-23(12-14-24)22-7-4-3-5-8-22/h3-18,33-34H,19-20H2,1-2H3/q+1.
What are the key properties of [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol?
[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol has a molecular weight of 446.57 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol is sourced from PubChem (CID 66602539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).