2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium

C120H129N13+8 — CID 161259707

IUPAC2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3n(C(C)C)[n+]2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2n(C(C)C)[n+]1C.[C-]#[N+]c1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C32H37N3.C30H33N3.C29H28N4.C29H31N3/c1-21(2)35-29-16-12-11-15-27(29)31(33(35)8)28-18-26(32(5,6)7)19-30(23(28)4)34-20-25-14-10-9-13-24(25)17-22(34)3;1-19(2)33-27-15-11-10-14-26(27)30(31(33)7)28-20(3)16-21(4)29(23(28)6)32-18-25-13-9-8-12-24(25)17-22(32)5;1-19(2)33-27-14-10-9-13-25(27)29(31(33)6)26-16-24(30-5)17-28(21(26)4)32-18-23-12-8-7-11-22(23)15-20(32)3;1-19(2)32-27-14-10-9-13-25(27)29(30(32)6)26-15-20(3)16-28(22(26)5)31-18-24-12-8-7-11-23(24)17-21(31)4/h9-21H,1-8H3;8-19H,1-7H3;7-19H,1-4,6H3;7-19H,1-6H3/q4*+2
InChIKeyKBNZBIMBZVFGKF-UHFFFAOYSA-N
MW1753.44 g/mol
LogP25.82
Rot. Bonds12

About 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium

2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium (PubChem CID 161259707) has the molecular formula C120H129N13+8 and a molecular weight of 1753.44 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium
PubChem CID161259707
Molecular FormulaC120H129N13+8
Molecular Weight1753.44 g/mol
Exact Mass1752.05
IUPAC Name2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium
SMILESCc1c(-c2c3ccccc3n(C(C)C)[n+]2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2n(C(C)C)[n+]1C.[C-]#[N+]c1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C32H37N3.C30H33N3.C29H28N4.C29H31N3/c1-21(2)35-29-16-12-11-15-27(29)31(33(35)8)28-18-26(32(5,6)7)19-30(23(28)4)34-20-25-14-10-9-13-24(25)17-22(34)3;1-19(2)33-27-15-11-10-14-26(27)30(31(33)7)28-20(3)16-21(4)29(23(28)6)32-18-25-13-9-8-12-24(25)17-22(32)5;1-19(2)33-27-14-10-9-13-25(27)29(31(33)6)26-16-24(30-5)17-28(21(26)4)32-18-23-12-8-7-11-22(23)15-20(32)3;1-19(2)32-27-14-10-9-13-25(27)29(30(32)6)26-15-20(3)16-28(22(26)5)31-18-24-12-8-7-11-23(24)17-21(31)4/h9-21H,1-8H3;8-19H,1-7H3;7-19H,1-4,6H3;7-19H,1-6H3/q4*+2
InChIKeyKBNZBIMBZVFGKF-UHFFFAOYSA-N
XLogP25.82
TPSA55.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001753.44
LogP ≤ 525.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium with MolForge

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Related Compounds

2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium
CID 161259708
3-[5-tert-butyl-2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-2-methylindazole;3-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-2-methylindazole;3-[5-isocyano-2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-2-methylindazole;2-methyl-3-[3-methyl-4-(2-methylpyridin-1-ium-1-yl)naphthalen-2-yl]indazole;2-methyl-3-[2,4,6-trimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]indazole
CID 157351946
2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium
CID 159382253
3-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)isoquinolin-2-ium
CID 166054424
2-methyl-1-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]isoindole
CID 170397287
3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592435
1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
CID 170396514
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880
1-(5-tert-butyl-3-isoquinolin-1-yl-2-methylphenyl)-2-methylquinolin-1-ium
CID 170393501
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
CID 157063859
1-(5-tert-butyl-2,3-dimethylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 158455772

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium?
The IUPAC name of 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium (CID 161259707) is 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium is Cc1c(-c2c3ccccc3n(C(C)C)[n+]2C)cc(C(C)(C)C)cc1-[n+]1cc2ccccc2cc1C.Cc1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2n(C(C)C)[n+]1C.[C-]#[N+]c1cc(-c2c3ccccc3n(C(C)C)[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.
What is the InChIKey of 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium?
The InChIKey is KBNZBIMBZVFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3.C30H33N3.C29H28N4.C29H31N3/c1-21(2)35-29-16-12-11-15-27(29)31(33(35)8)28-18-26(32(5,6)7)19-30(23(28)4)34-20-25-14-10-9-13-24(25)17-22(34)3;1-19(2)33-27-15-11-10-14-26(27)30(31(33)7)28-20(3)16-21(4)29(23(28)6)32-18-25-13-9-8-12-24(25)17-22(32)5;1-19(2)33-27-14-10-9-13-25(27)29(31(33)6)26-16-24(30-5)17-28(21(26)4)32-18-23-12-8-7-11-22(23)15-20(32)3;1-19(2)32-27-14-10-9-13-25(27)29(30(32)6)26-15-20(3)16-28(22(26)5)31-18-24-12-8-7-11-23(24)17-21(31)4/h9-21H,1-8H3;8-19H,1-7H3;7-19H,1-4,6H3;7-19H,1-6H3/q4*+2.
What are the key properties of 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium?
2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium has a molecular weight of 1753.44 g/mol, XLogP of 25.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 161259707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).