2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium

C108H101N13+4 — CID 157287022

IUPAC2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3nn2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2c3ccccc3nn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2nn1C.[C-]#[N+]c1cc(-c2c3ccccc3nn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C29H30N3.C27H26N3.C26H21N4.C26H24N3/c1-19-15-21-11-7-8-12-22(21)18-32(19)27-17-23(29(3,4)5)16-25(20(27)2)28-24-13-9-10-14-26(24)30-31(28)6;1-17-14-18(2)26(30-16-22-11-7-6-10-21(22)15-19(30)3)20(4)25(17)27-23-12-8-9-13-24(23)28-29(27)5;1-17-13-19-9-5-6-10-20(19)16-30(17)25-15-21(27-3)14-23(18(25)2)26-22-11-7-8-12-24(22)28-29(26)4;1-17-13-23(26-22-11-7-8-12-24(22)27-28(26)4)19(3)25(14-17)29-16-21-10-6-5-9-20(21)15-18(29)2/h7-18H,1-6H3;6-16H,1-5H3;5-16H,1-2,4H3;5-16H,1-4H3/q4*+1
InChIKeyAAQXJASFCQTJOV-UHFFFAOYSA-N
MW1581.09 g/mol
LogP23.92
Rot. Bonds8

About 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium

2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium (PubChem CID 157287022) has the molecular formula C108H101N13+4 and a molecular weight of 1581.09 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium
PubChem CID157287022
Molecular FormulaC108H101N13+4
Molecular Weight1581.09 g/mol
Exact Mass1579.83
IUPAC Name2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3nn2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2c3ccccc3nn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2nn1C.[C-]#[N+]c1cc(-c2c3ccccc3nn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C29H30N3.C27H26N3.C26H21N4.C26H24N3/c1-19-15-21-11-7-8-12-22(21)18-32(19)27-17-23(29(3,4)5)16-25(20(27)2)28-24-13-9-10-14-26(24)30-31(28)6;1-17-14-18(2)26(30-16-22-11-7-6-10-21(22)15-19(30)3)20(4)25(17)27-23-12-8-9-13-24(23)28-29(27)5;1-17-13-19-9-5-6-10-20(19)16-30(17)25-15-21(27-3)14-23(18(25)2)26-22-11-7-8-12-24(22)28-29(26)4;1-17-13-23(26-22-11-7-8-12-24(22)27-28(26)4)19(3)25(14-17)29-16-21-10-6-5-9-20(21)15-18(29)2/h7-18H,1-6H3;6-16H,1-5H3;5-16H,1-2,4H3;5-16H,1-4H3/q4*+1
InChIKeyAAQXJASFCQTJOV-UHFFFAOYSA-N
XLogP23.92
TPSA91.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001581.09
LogP ≤ 523.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium with MolForge

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Related Compounds

6,11,25,33,38,52-Hexatert-butyl-15,21,42,48-tetraza-3,30-diboraheptadecacyclo[27.25.1.12,21.13,16.14,8.130,43.131,35.09,14.022,27.036,41.048,55.049,54.015,60.020,59.028,58.042,57.047,56]hexaconta-1,4,6,8(60),9(14),10,12,16(59),17,19,22(27),23,25,28(58),29(55),31,33,35(57),36(41),37,39,43(56),44,46,49(54),50,52-heptacosaene
CID 164666096
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-[4-(3-quinolin-3-ylphenyl)phenyl]aniline
CID 59012306
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
CID 59012316
3-Tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole
CID 59399825
2-Tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole
CID 59501625
3-Butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123197507
4'-Butyl-9',9'-diethyl-14'-fluoro-19',19'-dimethyl-4-(trifluoromethyl)spiro[5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene-8,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 123386286
4-Butyl-9-(4-tert-butyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,7,9,11-hexaen-8-yl)-10,10-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123697990
10-[4-(1,1-Difluoro-2-methylprop-2-enyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-7-yl]-9,9,10-triethyl-14-fluoro-19,19-dimethyl-4-pentyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123773626
2-[3-[9-[3-[2,7-Bis(trifluoromethyl)carbazol-9-yl]-2-cyano-5-pyridin-4-ylphenyl]-2,7-bis(trifluoromethyl)carbazol-3-yl]-6-(trifluoromethyl)carbazol-9-yl]-4-pyridin-4-yl-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134302120
3,5-Bis[3,6-bis(2-phenylpyridin-3-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382199
2,6-Bis[2,7-bis(2-phenylpyridin-3-yl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382230

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium?
The IUPAC name of 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium (CID 157287022) is 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium is Cc1c(-c2c3ccccc3nn2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2c3ccccc3nn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2nn1C.[C-]#[N+]c1cc(-c2c3ccccc3nn2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.
What is the InChIKey of 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium?
The InChIKey is AAQXJASFCQTJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3.C27H26N3.C26H21N4.C26H24N3/c1-19-15-21-11-7-8-12-22(21)18-32(19)27-17-23(29(3,4)5)16-25(20(27)2)28-24-13-9-10-14-26(24)30-31(28)6;1-17-14-18(2)26(30-16-22-11-7-6-10-21(22)15-19(30)3)20(4)25(17)27-23-12-8-9-13-24(23)28-29(27)5;1-17-13-19-9-5-6-10-20(19)16-30(17)25-15-21(27-3)14-23(18(25)2)26-22-11-7-8-12-24(22)28-29(26)4;1-17-13-23(26-22-11-7-8-12-24(22)27-28(26)4)19(3)25(14-17)29-16-21-10-6-5-9-20(21)15-18(29)2/h7-18H,1-6H3;6-16H,1-5H3;5-16H,1-2,4H3;5-16H,1-4H3/q4*+1.
What are the key properties of 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium?
2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium has a molecular weight of 1581.09 g/mol, XLogP of 23.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methylindazol-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methylindazol-3-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 157287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).