6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium

C29H30NS+ — CID 155638696

IUPAC6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
SMILESCc1cc2ccsc2cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C
InChIInChI=1S/C29H30NS/c1-18-9-23-6-8-31-27(23)14-26(18)28-25-4-3-24(13-22(25)5-7-30(28)2)29-15-19-10-20(16-29)12-21(11-19)17-29/h3-9,13-14,19-21H,10-12,15-17H2,1-2H3/q+1
InChIKeyHXCGKYLFYMDMSF-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.32
Rot. Bonds2

About 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium

6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium (PubChem CID 155638696) has the molecular formula C29H30NS+ and a molecular weight of 424.63 g/mol. Its IUPAC name is 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
PubChem CID155638696
Molecular FormulaC29H30NS+
Molecular Weight424.63 g/mol
Exact Mass424.21
IUPAC Name6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
SMILESCc1cc2ccsc2cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C
InChIInChI=1S/C29H30NS/c1-18-9-23-6-8-31-27(23)14-26(18)28-25-4-3-24(13-22(25)5-7-30(28)2)29-15-19-10-20(16-29)12-21(11-19)17-29/h3-9,13-14,19-21H,10-12,15-17H2,1-2H3/q+1
InChIKeyHXCGKYLFYMDMSF-UHFFFAOYSA-N
XLogP7.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638438
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
CID 158210706
6-(1-adamantyl)-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 161270561
7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
CID 176592451
6-cyclopentyl-4-deuterio-2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 161425924
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The IUPAC name of 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium (CID 155638696) is 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium.
What is the SMILES notation for 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The canonical SMILES for 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium is Cc1cc2ccsc2cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C.
What is the InChIKey of 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
The InChIKey is HXCGKYLFYMDMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NS/c1-18-9-23-6-8-31-27(23)14-26(18)28-25-4-3-24(13-22(25)5-7-30(28)2)29-15-19-10-20(16-29)12-21(11-19)17-29/h3-9,13-14,19-21H,10-12,15-17H2,1-2H3/q+1.
What are the key properties of 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium?
6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium has a molecular weight of 424.63 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium is sourced from PubChem (CID 155638696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).