1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole

C24H26N3+ — CID 170396514

IUPAC1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
SMILESCc1c(-n2ncc3ccccc32)cc(C(C)(C)C)cc1-[n+]1ccccc1C
InChIInChI=1S/C24H26N3/c1-17-10-8-9-13-26(17)22-14-20(24(3,4)5)15-23(18(22)2)27-21-12-7-6-11-19(21)16-25-27/h6-16H,1-5H3/q+1
InChIKeyXKLXMOBJEHWZQW-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.22
Rot. Bonds2

About 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole

1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole (PubChem CID 170396514) has the molecular formula C24H26N3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole.

Molecular Properties

Compound Name1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
PubChem CID170396514
Molecular FormulaC24H26N3+
Molecular Weight356.49 g/mol
Exact Mass356.21
IUPAC Name1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
SMILESCc1c(-n2ncc3ccccc32)cc(C(C)(C)C)cc1-[n+]1ccccc1C
InChIInChI=1S/C24H26N3/c1-17-10-8-9-13-26(17)22-14-20(24(3,4)5)15-23(18(22)2)27-21-12-7-6-11-19(21)16-25-27/h6-16H,1-5H3/q+1
InChIKeyXKLXMOBJEHWZQW-UHFFFAOYSA-N
XLogP5.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole?
The IUPAC name of 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole (CID 170396514) is 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole.
What is the SMILES notation for 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole?
The canonical SMILES for 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole is Cc1c(-n2ncc3ccccc32)cc(C(C)(C)C)cc1-[n+]1ccccc1C.
What is the InChIKey of 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole?
The InChIKey is XKLXMOBJEHWZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3/c1-17-10-8-9-13-26(17)22-14-20(24(3,4)5)15-23(18(22)2)27-21-12-7-6-11-19(21)16-25-27/h6-16H,1-5H3/q+1.
What are the key properties of 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole?
1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole has a molecular weight of 356.49 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole is sourced from PubChem (CID 170396514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).