7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium

C30H29F3NS+ — CID 166015632

IUPAC7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium
SMILESCc1cc(C)c(C)c(-c2c3ccc4c5cc(CC(C)(C)C(F)(F)F)sc5ccc4c3cc[n+]2C)c1
InChIInChI=1S/C30H29F3NS/c1-17-13-18(2)19(3)25(14-17)28-24-8-7-22-21(23(24)11-12-34(28)6)9-10-27-26(22)15-20(35-27)16-29(4,5)30(31,32)33/h7-15H,16H2,1-6H3/q+1
InChIKeyHSYALSXMVOIPFO-UHFFFAOYSA-N
MW492.63 g/mol
LogP8.76
Rot. Bonds3

About 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium

7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium (PubChem CID 166015632) has the molecular formula C30H29F3NS+ and a molecular weight of 492.63 g/mol. Its IUPAC name is 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium.

Molecular Properties

Compound Name7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium
PubChem CID166015632
Molecular FormulaC30H29F3NS+
Molecular Weight492.63 g/mol
Exact Mass492.20
IUPAC Name7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium
SMILESCc1cc(C)c(C)c(-c2c3ccc4c5cc(CC(C)(C)C(F)(F)F)sc5ccc4c3cc[n+]2C)c1
InChIInChI=1S/C30H29F3NS/c1-17-13-18(2)19(3)25(14-17)28-24-8-7-22-21(23(24)11-12-34(28)6)9-10-27-26(22)15-20(35-27)16-29(4,5)30(31,32)33/h7-15H,16H2,1-6H3/q+1
InChIKeyHSYALSXMVOIPFO-UHFFFAOYSA-N
XLogP8.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
4-fluoro-1-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 153466973
7-methyl-8-(2,3,5-trimethylphenyl)thieno[3,2-g]isoquinolin-7-ium
CID 176592451
3,3,4,4,5,5,6,6-octafluoro-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383689
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
2-isocyano-2-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]propanenitrile
CID 166054833
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
CID 170210276
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
6-methyl-7-(2,3,5-trimethylphenyl)furo[2,3-c]pyridin-6-ium
CID 166501216

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium?
The IUPAC name of 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium (CID 166015632) is 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium.
What is the SMILES notation for 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium?
The canonical SMILES for 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium is Cc1cc(C)c(C)c(-c2c3ccc4c5cc(CC(C)(C)C(F)(F)F)sc5ccc4c3cc[n+]2C)c1.
What is the InChIKey of 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium?
The InChIKey is HSYALSXMVOIPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3NS/c1-17-13-18(2)19(3)25(14-17)28-24-8-7-22-21(23(24)11-12-34(28)6)9-10-27-26(22)15-20(35-27)16-29(4,5)30(31,32)33/h7-15H,16H2,1-6H3/q+1.
What are the key properties of 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium?
7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium has a molecular weight of 492.63 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium is sourced from PubChem (CID 166015632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).