3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium

C97H87F3N4O3+4 — CID 158793075

IUPAC3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium
SMILESCOc1cc(OC)c(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3cc4ccc(C(F)(F)F)cc4cc3c[n+]2C)c1.Cc1ccc(Oc2ccccc2)cc1-c1cc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1cc2c(C)c3ccccc3c(C)c2c[n+]1C
InChIInChI=1S/C27H22NO.C24H21F3N.C23H22NO2.C23H22N/c1-19-12-13-25(29-24-10-4-3-5-11-24)17-26(19)27-16-22-14-20-8-6-7-9-21(20)15-23(22)18-28(27)2;1-14-7-15(2)16(3)22(8-14)23-12-19-9-17-5-6-21(24(25,26)27)11-18(17)10-20(19)13-28(23)4;1-15-21(12-20(25-3)13-23(15)26-4)22-11-18-9-16-7-5-6-8-17(16)10-19(18)14-24(22)2;1-15-9-5-6-10-18(15)23-13-21-16(2)19-11-7-8-12-20(19)17(3)22(21)14-24(23)4/h3-18H,1-2H3;5-13H,1-4H3;5-14H,1-4H3;5-14H,1-4H3/q4*+1
InChIKeyKKFNZJKWTIGFHN-UHFFFAOYSA-N
MW1413.78 g/mol
LogP23.23
Rot. Bonds8

About 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium

3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium (PubChem CID 158793075) has the molecular formula C97H87F3N4O3+4 and a molecular weight of 1413.78 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium.

Molecular Properties

Compound Name3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium
PubChem CID158793075
Molecular FormulaC97H87F3N4O3+4
Molecular Weight1413.78 g/mol
Exact Mass1412.67
IUPAC Name3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium
SMILESCOc1cc(OC)c(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3cc4ccc(C(F)(F)F)cc4cc3c[n+]2C)c1.Cc1ccc(Oc2ccccc2)cc1-c1cc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1cc2c(C)c3ccccc3c(C)c2c[n+]1C
InChIInChI=1S/C27H22NO.C24H21F3N.C23H22NO2.C23H22N/c1-19-12-13-25(29-24-10-4-3-5-11-24)17-26(19)27-16-22-14-20-8-6-7-9-21(20)15-23(22)18-28(27)2;1-14-7-15(2)16(3)22(8-14)23-12-19-9-17-5-6-21(24(25,26)27)11-18(17)10-20(19)13-28(23)4;1-15-21(12-20(25-3)13-23(15)26-4)22-11-18-9-16-7-5-6-8-17(16)10-19(18)14-24(22)2;1-15-9-5-6-10-18(15)23-13-21-16(2)19-11-7-8-12-20(19)17(3)22(21)14-24(23)4/h3-18H,1-2H3;5-13H,1-4H3;5-14H,1-4H3;5-14H,1-4H3/q4*+1
InChIKeyKKFNZJKWTIGFHN-UHFFFAOYSA-N
XLogP23.23
TPSA43.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.78
LogP ≤ 523.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium with MolForge

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Related Compounds

6,7,8-Trimethoxy-2-methyl-1-[[3-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630792
6,7,8-Trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630794
Hydroquinine 9-phenanthryl ether
CID 10994730
7-[4-(4-Fluoro-phenyl)-1-methyl-butyl]-5-methoxy-10,10-dimethyl-3-pyridin-2-ylmethyl-2,3,4,10-tetrahydro-1H-9-oxa-3-aza-phenanthrene
CID 14983487
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline
CID 127041890
13,27-Dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,21,23,25,27,32,35-tetradecaene
CID 10053486
5,20-bis[(E)-2-[4,5-dimethoxy-2-(phenoxymethyl)phenyl]vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457227
5,20-bis[(E)-2-(2-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457286
5,20-bis[(E)-2-(2,4-dimethoxyphenyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457302
5,20-bis[(E)-2-(4-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457387
Alkaloid TGS 1
CID 179594
(1R)-6,20,25-trimethoxy-15,30-dimethyl-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaen-21-olate
CID 163187979

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium?
The IUPAC name of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium (CID 158793075) is 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium.
What is the SMILES notation for 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium?
The canonical SMILES for 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium is COc1cc(OC)c(C)c(-c2cc3cc4ccccc4cc3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3cc4ccc(C(F)(F)F)cc4cc3c[n+]2C)c1.Cc1ccc(Oc2ccccc2)cc1-c1cc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1cc2c(C)c3ccccc3c(C)c2c[n+]1C.
What is the InChIKey of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium?
The InChIKey is KKFNZJKWTIGFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO.C24H21F3N.C23H22NO2.C23H22N/c1-19-12-13-25(29-24-10-4-3-5-11-24)17-26(19)27-16-22-14-20-8-6-7-9-21(20)15-23(22)18-28(27)2;1-14-7-15(2)16(3)22(8-14)23-12-19-9-17-5-6-21(24(25,26)27)11-18(17)10-20(19)13-28(23)4;1-15-21(12-20(25-3)13-23(15)26-4)22-11-18-9-16-7-5-6-8-17(16)10-19(18)14-24(22)2;1-15-9-5-6-10-18(15)23-13-21-16(2)19-11-7-8-12-20(19)17(3)22(21)14-24(23)4/h3-18H,1-2H3;5-13H,1-4H3;5-14H,1-4H3;5-14H,1-4H3/q4*+1.
What are the key properties of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium?
3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium has a molecular weight of 1413.78 g/mol, XLogP of 23.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium is sourced from PubChem (CID 158793075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).