[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol

C32H31N2O2+ — CID 123670473

IUPAC[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol
SMILESCN(C)c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc2[n+]1C
InChIInChI=1S/C32H31N2O2/c1-33(2)32-30(18-27-17-28(20-35)29(21-36)19-31(27)34(32)3)26-15-24(22-10-6-4-7-11-22)14-25(16-26)23-12-8-5-9-13-23/h4-19,35-36H,20-21H2,1-3H3/q+1
InChIKeyJXYGHLDBEHIOLV-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.72
Rot. Bonds6

About [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol

[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol (PubChem CID 123670473) has the molecular formula C32H31N2O2+ and a molecular weight of 475.61 g/mol. Its IUPAC name is [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol.

Molecular Properties

Compound Name[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol
PubChem CID123670473
Molecular FormulaC32H31N2O2+
Molecular Weight475.61 g/mol
Exact Mass475.24
IUPAC Name[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol
SMILESCN(C)c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc2[n+]1C
InChIInChI=1S/C32H31N2O2/c1-33(2)32-30(18-27-17-28(20-35)29(21-36)19-31(27)34(32)3)26-15-24(22-10-6-4-7-11-22)14-25(16-26)23-12-8-5-9-13-23/h4-19,35-36H,20-21H2,1-3H3/q+1
InChIKeyJXYGHLDBEHIOLV-UHFFFAOYSA-N
XLogP5.72
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(hydroxymethyl)-1,2-dimethyl-3-[3-(4-phenylphenyl)phenyl]isoquinolin-2-ium-6-yl]methanol
CID 66602539
[3-(2-benzyl-4,5-dimethoxyphenyl)-2-(dimethylamino)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol;[3-(2-benzyl-4,5-dimethoxyphenyl)-2-(dimethylamino)-7-(hydroxymethyl)quinolin-6-yl]methanol;[3-(3,4-dimethoxyphenyl)-2-(dimethylamino)-7-(hydroxymethyl)-1-methyl-4-phenylquinolin-1-ium-6-yl]methanol;[3-(3,4-dimethoxyphenyl)-2-(dimethylamino)-8-(hydroxymethyl)-1-methylquinolin-1-ium-7-yl]methanol;[3-(3,4-dimethoxyphenyl)-2-(dimethylamino)-7-(hydroxymethyl)-4-phenylquinolin-6-yl]methanol;[3-(3,4-dimethoxyphenyl)-2-(dimethylamino)-8-methoxyquinolin-7-yl]methanol
CID 158451750
(2-ethyl-3,5-diphenylphenyl)methanol
CID 172831551
(2,5-dimethyl-3-phenylphenyl)methanol
CID 145013293
ethane;1,3,5-triphenylbenzene
CID 142123051
1,3,5-triphenylbenzene
CID 158331433
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1-[2-(3,5-diphenylphenyl)phenyl]-3,5-diphenylbenzene;methanamine
CID 174888350
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
(2,3,4-trimethyl-5-phenylphenyl)methanol
CID 87491208
N-methyl-N-(4-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)aniline
CID 70877185
1-N,1-N,3-N,3-N-tetramethyl-5-phenylbenzene-1,3-diamine
CID 102138083

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol?
The IUPAC name of [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol (CID 123670473) is [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol.
What is the SMILES notation for [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol?
The canonical SMILES for [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol is CN(C)c1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc2[n+]1C.
What is the InChIKey of [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol?
The InChIKey is JXYGHLDBEHIOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2O2/c1-33(2)32-30(18-27-17-28(20-35)29(21-36)19-31(27)34(32)3)26-15-24(22-10-6-4-7-11-22)14-25(16-26)23-12-8-5-9-13-23/h4-19,35-36H,20-21H2,1-3H3/q+1.
What are the key properties of [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol?
[2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol has a molecular weight of 475.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol is sourced from PubChem (CID 123670473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).