4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate

C21H28ClNO7 — CID 10623045

IUPAC4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate
SMILESCc1cc(C(C)(C)C)[n+](-c2ccc(C(=O)O)c(O)c2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H27NO3.ClHO4/c1-13-10-17(20(2,3)4)22(18(11-13)21(5,6)7)14-8-9-15(19(24)25)16(23)12-14;2-1(3,4)5/h8-12H,1-7H3,(H-,23,24,25);(H,2,3,4,5)
InChIKeyIWHMWTXUXUASMR-UHFFFAOYSA-N
MW441.91 g/mol
LogP-0.49
Rot. Bonds2

About 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate

4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate (PubChem CID 10623045) has the molecular formula C21H28ClNO7 and a molecular weight of 441.91 g/mol. Its IUPAC name is 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate.

Molecular Properties

Compound Name4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate
PubChem CID10623045
Molecular FormulaC21H28ClNO7
Molecular Weight441.91 g/mol
Exact Mass441.16
IUPAC Name4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate
SMILESCc1cc(C(C)(C)C)[n+](-c2ccc(C(=O)O)c(O)c2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H27NO3.ClHO4/c1-13-10-17(20(2,3)4)22(18(11-13)21(5,6)7)14-8-9-15(19(24)25)16(23)12-14;2-1(3,4)5/h8-12H,1-7H3,(H-,23,24,25);(H,2,3,4,5)
InChIKeyIWHMWTXUXUASMR-UHFFFAOYSA-N
XLogP-0.49
TPSA153.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate
CID 10807447
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
2,4-dihydroxybenzoic acid
CID 1491
2-carboxy-5-methylphenolate
CID 54675829
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-hydroxy-1-(2-hydroxy-4-methylphenyl)ethanone
CID 68538226
4-tert-butyl-2-formylbenzoic acid
CID 170900961
4-tert-butyl-2-(2,4,6-trimethylphenoxy)benzoic acid
CID 121252139
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate?
The IUPAC name of 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate (CID 10623045) is 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate.
What is the SMILES notation for 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate?
The canonical SMILES for 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate is Cc1cc(C(C)(C)C)[n+](-c2ccc(C(=O)O)c(O)c2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate?
The InChIKey is IWHMWTXUXUASMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.ClHO4/c1-13-10-17(20(2,3)4)22(18(11-13)21(5,6)7)14-8-9-15(19(24)25)16(23)12-14;2-1(3,4)5/h8-12H,1-7H3,(H-,23,24,25);(H,2,3,4,5).
What are the key properties of 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate?
4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate has a molecular weight of 441.91 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate is sourced from PubChem (CID 10623045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).