3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

C122H128F6N12S2+6 — CID 158255015

IUPAC3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
SMILESCc1ccc(CC(C)(C)C)cc1-c1c2ccccc2nc[n+]1C.Cc1ccc2c(c1)sc1c(-c3ccccc3C)[n+](C)cnc12.Cc1ccccc1-c1c2c(CC(C)(C)C(F)(F)F)cccc2nc[n+]1C.Cc1ccccc1-c1c2cc(CC(C)(C)C)ccc2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C)cccc3c2nc[n+]1C
InChIInChI=1S/2C21H22F3N2.2C21H25N2.2C19H17N2S/c1-14-8-5-6-10-16(14)19-18-15(12-20(2,3)21(22,23)24)9-7-11-17(18)25-13-26(19)4;1-14-8-5-6-10-16(14)19-17-11-7-9-15(18(17)25-13-26(19)4)12-20(2,3)21(22,23)24;1-15-10-11-16(13-21(2,3)4)12-18(15)20-17-8-6-7-9-19(17)22-14-23(20)5;1-15-8-6-7-9-17(15)20-18-12-16(13-21(2,3)4)10-11-19(18)22-14-23(20)5;1-12-7-4-5-9-14(12)17-19-16(20-11-21(17)3)15-10-6-8-13(2)18(15)22-19;1-12-8-9-15-16(10-12)22-19-17(15)20-11-21(3)18(19)14-7-5-4-6-13(14)2/h2*5-11,13H,12H2,1-4H3;2*6-12,14H,13H2,1-5H3;2*4-11H,1-3H3/q6*+1
InChIKeyGXVPMPOIPJKXGQ-UHFFFAOYSA-N
MW1940.57 g/mol
LogP28.69
Rot. Bonds12

About 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium

3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (PubChem CID 158255015) has the molecular formula C122H128F6N12S2+6 and a molecular weight of 1940.57 g/mol. Its IUPAC name is 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.

Molecular Properties

Compound Name3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
PubChem CID158255015
Molecular FormulaC122H128F6N12S2+6
Molecular Weight1940.57 g/mol
Exact Mass1938.97
IUPAC Name3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
SMILESCc1ccc(CC(C)(C)C)cc1-c1c2ccccc2nc[n+]1C.Cc1ccc2c(c1)sc1c(-c3ccccc3C)[n+](C)cnc12.Cc1ccccc1-c1c2c(CC(C)(C)C(F)(F)F)cccc2nc[n+]1C.Cc1ccccc1-c1c2cc(CC(C)(C)C)ccc2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C)cccc3c2nc[n+]1C
InChIInChI=1S/2C21H22F3N2.2C21H25N2.2C19H17N2S/c1-14-8-5-6-10-16(14)19-18-15(12-20(2,3)21(22,23)24)9-7-11-17(18)25-13-26(19)4;1-14-8-5-6-10-16(14)19-17-11-7-9-15(18(17)25-13-26(19)4)12-20(2,3)21(22,23)24;1-15-10-11-16(13-21(2,3)4)12-18(15)20-17-8-6-7-9-19(17)22-14-23(20)5;1-15-8-6-7-9-17(15)20-18-12-16(13-21(2,3)4)10-11-19(18)22-14-23(20)5;1-12-7-4-5-9-14(12)17-19-16(20-11-21(17)3)15-10-6-8-13(2)18(15)22-19;1-12-8-9-15-16(10-12)22-19-17(15)20-11-21(3)18(19)14-7-5-4-6-13(14)2/h2*5-11,13H,12H2,1-4H3;2*6-12,14H,13H2,1-5H3;2*4-11H,1-3H3/q6*+1
InChIKeyGXVPMPOIPJKXGQ-UHFFFAOYSA-N
XLogP28.69
TPSA100.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001940.57
LogP ≤ 528.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium with MolForge

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Related Compounds

5-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;6-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;8-(cyclopentylmethyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(cyclopentylmethyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 158928398
3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920884
6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(2-methylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 161223105
2,3-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,6-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,7-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3,8-dimethyl-4-(2-methylphenyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-propan-2-ylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 159251538
6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 153466881
1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium
CID 153466928
3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920866
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 140871431
4-(2,5-dimethylphenyl)-3,6-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(2,5-dimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 159508083
6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920848
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
The IUPAC name of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium (CID 158255015) is 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium.
What is the SMILES notation for 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
The canonical SMILES for 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is Cc1ccc(CC(C)(C)C)cc1-c1c2ccccc2nc[n+]1C.Cc1ccc2c(c1)sc1c(-c3ccccc3C)[n+](C)cnc12.Cc1ccccc1-c1c2c(CC(C)(C)C(F)(F)F)cccc2nc[n+]1C.Cc1ccccc1-c1c2cc(CC(C)(C)C)ccc2nc[n+]1C.Cc1ccccc1-c1c2cccc(CC(C)(C)C(F)(F)F)c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C)cccc3c2nc[n+]1C.
What is the InChIKey of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
The InChIKey is GXVPMPOIPJKXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22F3N2.2C21H25N2.2C19H17N2S/c1-14-8-5-6-10-16(14)19-18-15(12-20(2,3)21(22,23)24)9-7-11-17(18)25-13-26(19)4;1-14-8-5-6-10-16(14)19-17-11-7-9-15(18(17)25-13-26(19)4)12-20(2,3)21(22,23)24;1-15-10-11-16(13-21(2,3)4)12-18(15)20-17-8-6-7-9-19(17)22-14-23(20)5;1-15-8-6-7-9-17(15)20-18-12-16(13-21(2,3)4)10-11-19(18)22-14-23(20)5;1-12-7-4-5-9-14(12)17-19-16(20-11-21(17)3)15-10-6-8-13(2)18(15)22-19;1-12-8-9-15-16(10-12)22-19-17(15)20-11-21(3)18(19)14-7-5-4-6-13(14)2/h2*5-11,13H,12H2,1-4H3;2*6-12,14H,13H2,1-5H3;2*4-11H,1-3H3/q6*+1.
What are the key properties of 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium?
3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium has a molecular weight of 1940.57 g/mol, XLogP of 28.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3,7-dimethyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)quinazolin-3-ium;4-[5-(2,2-dimethylpropyl)-2-methylphenyl]-3-methylquinazolin-3-ium;3-methyl-4-(2-methylphenyl)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium;3-methyl-4-(2-methylphenyl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium is sourced from PubChem (CID 158255015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).