6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione

C31H31BrN3OS+ — CID 176523786

IUPAC6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione
SMILESN=C=C1C(=S)NC(O)(C23CC4CC(CC(C4)C2)C3)C([n+]2ccc3ccccc3c2)C1c1cccc(Br)c1
InChIInChI=1S/C31H30BrN3OS/c32-25-7-3-6-23(13-25)27-26(17-33)29(37)34-31(36,30-14-19-10-20(15-30)12-21(11-19)16-30)28(27)35-9-8-22-4-1-2-5-24(22)18-35/h1-9,13,18-21,27-28,33,36H,10-12,14-16H2/p+1
InChIKeyXYAYSTJLGFTORR-UHFFFAOYSA-O
MW573.58 g/mol
LogP6.23
Rot. Bonds3

About 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione

6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione (PubChem CID 176523786) has the molecular formula C31H31BrN3OS+ and a molecular weight of 573.58 g/mol. Its IUPAC name is 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione.

Molecular Properties

Compound Name6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione
PubChem CID176523786
Molecular FormulaC31H31BrN3OS+
Molecular Weight573.58 g/mol
Exact Mass572.14
IUPAC Name6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione
SMILESN=C=C1C(=S)NC(O)(C23CC4CC(CC(C4)C2)C3)C([n+]2ccc3ccccc3c2)C1c1cccc(Br)c1
InChIInChI=1S/C31H30BrN3OS/c32-25-7-3-6-23(13-25)27-26(17-33)29(37)34-31(36,30-14-19-10-20(15-30)12-21(11-19)16-30)28(27)35-9-8-22-4-1-2-5-24(22)18-35/h1-9,13,18-21,27-28,33,36H,10-12,14-16H2/p+1
InChIKeyXYAYSTJLGFTORR-UHFFFAOYSA-O
XLogP6.23
TPSA59.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98500723
4-(4-bromophenyl)-6-cyclopropyl-6-hydroxy-3-(iminomethylidene)-5-(4-methylpyridin-1-ium-1-yl)piperidine-2-thione
CID 176523750
(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6553303
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
1-bromo-3-[(1R)-2,2-difluorocyclopropyl]benzene
CID 97296884
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
(2R)-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 53375541
2-(3-bromophenyl)cyclopropane-1-carbonitrile
CID 82080179
2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
CID 175999552
(3aS,4S,6R,6aR)-6-(3-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 167461862
5-(3-bromophenyl)pyrazolidine-3-carboxylic acid
CID 53404881

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione?
The IUPAC name of 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione (CID 176523786) is 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione.
What is the SMILES notation for 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione?
The canonical SMILES for 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione is N=C=C1C(=S)NC(O)(C23CC4CC(CC(C4)C2)C3)C([n+]2ccc3ccccc3c2)C1c1cccc(Br)c1.
What is the InChIKey of 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione?
The InChIKey is XYAYSTJLGFTORR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30BrN3OS/c32-25-7-3-6-23(13-25)27-26(17-33)29(37)34-31(36,30-14-19-10-20(15-30)12-21(11-19)16-30)28(27)35-9-8-22-4-1-2-5-24(22)18-35/h1-9,13,18-21,27-28,33,36H,10-12,14-16H2/p+1.
What are the key properties of 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione?
6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione has a molecular weight of 573.58 g/mol, XLogP of 6.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione is sourced from PubChem (CID 176523786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).