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

C108H101N9O4+8 — CID 160675210

IUPAC3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium
SMILESCc1c(-c2c3ccccc3o[n+]2C)cc(C(C)(C)C)cc1-[n+]1c(C)ccc2ccccc21.Cc1cc(-c2c3ccccc3o[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2o[n+]1C.[C-]#[N+]c1cc(-c2c3ccccc3o[n+]2C)c(C)c(-[n+]2c(C)ccc3ccccc32)c1
InChIInChI=1S/C29H30N2O.C27H26N2O.C26H21N3O.C26H24N2O/c1-19-15-16-21-11-7-9-13-25(21)31(19)26-18-22(29(3,4)5)17-24(20(26)2)28-23-12-8-10-14-27(23)32-30(28)6;1-17-14-18(2)26(29-16-22-11-7-6-10-21(22)15-19(29)3)20(4)25(17)27-23-12-8-9-13-24(23)30-28(27)5;1-17-13-14-19-9-5-7-11-23(19)29(17)24-16-20(27-3)15-22(18(24)2)26-21-10-6-8-12-25(21)30-28(26)4;1-17-13-23(26-22-11-7-8-12-25(22)29-27(26)4)19(3)24(14-17)28-16-21-10-6-5-9-20(21)15-18(28)2/h7-18H,1-6H3;6-16H,1-5H3;5-16H,1-2,4H3;5-16H,1-4H3/q4*+2
InChIKeyLJQWMBSLUMFLTG-UHFFFAOYSA-N
MW1589.05 g/mol
LogP22.66
Rot. Bonds8

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

3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium (PubChem CID 160675210) has the molecular formula C108H101N9O4+8 and a molecular weight of 1589.05 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium.

Molecular Properties

Compound Name3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium
PubChem CID160675210
Molecular FormulaC108H101N9O4+8
Molecular Weight1589.05 g/mol
Exact Mass1587.79
IUPAC Name3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium
SMILESCc1c(-c2c3ccccc3o[n+]2C)cc(C(C)(C)C)cc1-[n+]1c(C)ccc2ccccc21.Cc1cc(-c2c3ccccc3o[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2o[n+]1C.[C-]#[N+]c1cc(-c2c3ccccc3o[n+]2C)c(C)c(-[n+]2c(C)ccc3ccccc32)c1
InChIInChI=1S/C29H30N2O.C27H26N2O.C26H21N3O.C26H24N2O/c1-19-15-16-21-11-7-9-13-25(21)31(19)26-18-22(29(3,4)5)17-24(20(26)2)28-23-12-8-10-14-27(23)32-30(28)6;1-17-14-18(2)26(29-16-22-11-7-6-10-21(22)15-19(29)3)20(4)25(17)27-23-12-8-9-13-24(23)30-28(27)5;1-17-13-14-19-9-5-7-11-23(19)29(17)24-16-20(27-3)15-22(18(24)2)26-21-10-6-8-12-25(21)30-28(26)4;1-17-13-23(26-22-11-7-8-12-25(22)29-27(26)4)19(3)24(14-17)28-16-21-10-6-5-9-20(21)15-18(28)2/h7-18H,1-6H3;6-16H,1-5H3;5-16H,1-2,4H3;5-16H,1-4H3/q4*+2
InChIKeyLJQWMBSLUMFLTG-UHFFFAOYSA-N
XLogP22.66
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001589.05
LogP ≤ 522.66
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 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium?
The IUPAC name of 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium (CID 160675210) is 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium.
What is the SMILES notation for 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium?
The canonical SMILES for 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium is Cc1c(-c2c3ccccc3o[n+]2C)cc(C(C)(C)C)cc1-[n+]1c(C)ccc2ccccc21.Cc1cc(-c2c3ccccc3o[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.Cc1cc(C)c(-[n+]2cc3ccccc3cc2C)c(C)c1-c1c2ccccc2o[n+]1C.[C-]#[N+]c1cc(-c2c3ccccc3o[n+]2C)c(C)c(-[n+]2c(C)ccc3ccccc32)c1.
What is the InChIKey of 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium?
The InChIKey is LJQWMBSLUMFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O.C27H26N2O.C26H21N3O.C26H24N2O/c1-19-15-16-21-11-7-9-13-25(21)31(19)26-18-22(29(3,4)5)17-24(20(26)2)28-23-12-8-10-14-27(23)32-30(28)6;1-17-14-18(2)26(29-16-22-11-7-6-10-21(22)15-19(29)3)20(4)25(17)27-23-12-8-9-13-24(23)30-28(27)5;1-17-13-14-19-9-5-7-11-23(19)29(17)24-16-20(27-3)15-22(18(24)2)26-21-10-6-8-12-25(21)30-28(26)4;1-17-13-23(26-22-11-7-8-12-25(22)29-27(26)4)19(3)24(14-17)28-16-21-10-6-5-9-20(21)15-18(28)2/h7-18H,1-6H3;6-16H,1-5H3;5-16H,1-2,4H3;5-16H,1-4H3/q4*+2.
What are the key properties of 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium?
3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium has a molecular weight of 1589.05 g/mol, XLogP of 22.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;3-[5-isocyano-2-methyl-3-(2-methylquinolin-1-ium-1-yl)phenyl]-2-methyl-1,2-benzoxazol-2-ium;2-methyl-3-[2,4,6-trimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,2-benzoxazol-2-ium is sourced from PubChem (CID 160675210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).