2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine

C115H136Cl5N9O9 — CID 160506764

IUPAC2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine
SMILESCC(C)(C)c1ccc(OCc2cccc[n+]2[O-])c(Cl)c1.CC(C)(C)c1ccc(OCc2ccccn2)c(Cl)c1.CC(C)(C)c1ccc(OCc2cnccn2)c(Cl)c1.Cc1cc(C(C)(C)C)ccc1OCc1ccccn1.Cc1cccc(COc2ccc(C(C)(C)C)cc2C)n1.Cc1cccc(COc2ccc(C(C)(C)C)cc2Cl)[n+]1[O-].Cc1cncc(COc2ccc(C(C)(C)C)cc2Cl)n1
InChIInChI=1S/C18H23NO.C17H20ClNO2.C17H21NO.C16H19ClN2O.C16H18ClNO2.C16H18ClNO.C15H17ClN2O/c1-13-11-15(18(3,4)5)9-10-17(13)20-12-16-8-6-7-14(2)19-16;1-12-6-5-7-14(19(12)20)11-21-16-9-8-13(10-15(16)18)17(2,3)4;1-13-11-14(17(2,3)4)8-9-16(13)19-12-15-7-5-6-10-18-15;1-11-8-18-9-13(19-11)10-20-15-6-5-12(7-14(15)17)16(2,3)4;1-16(2,3)12-7-8-15(14(17)10-12)20-11-13-6-4-5-9-18(13)19;1-16(2,3)12-7-8-15(14(17)10-12)19-11-13-6-4-5-9-18-13;1-15(2,3)11-4-5-14(13(16)8-11)19-10-12-9-17-6-7-18-12/h6-11H,12H2,1-5H3;5-10H,11H2,1-4H3;5-11H,12H2,1-4H3;5-9H,10H2,1-4H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-9H,10H2,1-3H3
InChIKeyQSMYLELIERCART-UHFFFAOYSA-N
MW1965.67 g/mol
LogP29.78
Rot. Bonds21

About 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine

2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine (PubChem CID 160506764) has the molecular formula C115H136Cl5N9O9 and a molecular weight of 1965.67 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine.

Molecular Properties

Compound Name2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine
PubChem CID160506764
Molecular FormulaC115H136Cl5N9O9
Molecular Weight1965.67 g/mol
Exact Mass1961.89
IUPAC Name2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine
SMILESCC(C)(C)c1ccc(OCc2cccc[n+]2[O-])c(Cl)c1.CC(C)(C)c1ccc(OCc2ccccn2)c(Cl)c1.CC(C)(C)c1ccc(OCc2cnccn2)c(Cl)c1.Cc1cc(C(C)(C)C)ccc1OCc1ccccn1.Cc1cccc(COc2ccc(C(C)(C)C)cc2C)n1.Cc1cccc(COc2ccc(C(C)(C)C)cc2Cl)[n+]1[O-].Cc1cncc(COc2ccc(C(C)(C)C)cc2Cl)n1
InChIInChI=1S/C18H23NO.C17H20ClNO2.C17H21NO.C16H19ClN2O.C16H18ClNO2.C16H18ClNO.C15H17ClN2O/c1-13-11-15(18(3,4)5)9-10-17(13)20-12-16-8-6-7-14(2)19-16;1-12-6-5-7-14(19(12)20)11-21-16-9-8-13(10-15(16)18)17(2,3)4;1-13-11-14(17(2,3)4)8-9-16(13)19-12-15-7-5-6-10-18-15;1-11-8-18-9-13(19-11)10-20-15-6-5-12(7-14(15)17)16(2,3)4;1-16(2,3)12-7-8-15(14(17)10-12)20-11-13-6-4-5-9-18(13)19;1-16(2,3)12-7-8-15(14(17)10-12)19-11-13-6-4-5-9-18-13;1-15(2,3)11-4-5-14(13(16)8-11)19-10-12-9-17-6-7-18-12/h6-11H,12H2,1-5H3;5-10H,11H2,1-4H3;5-11H,12H2,1-4H3;5-9H,10H2,1-4H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-9H,10H2,1-3H3
InChIKeyQSMYLELIERCART-UHFFFAOYSA-N
XLogP29.78
TPSA208.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.67
LogP ≤ 529.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine with MolForge

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Related Compounds

2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;bis(2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyridine);bis(2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine);formaldehyde
CID 161265183
4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;4-tert-butyl-2-ethynyl-1-fluorobenzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 162005368
2-[(2-bromo-4-tert-butylphenoxy)methyl]pyridine
CID 170931613
4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1,3-thiazole;4-tert-butyl-2-methyl-1-phenoxybenzene;bis(3-(4-tert-butyl-2-methylphenoxy)-5-methylpyridine);5-(4-tert-butyl-2-methylphenoxy)-2-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-1,3-thiazole
CID 160533550
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]-6-methylpyridine
CID 154993538
[6-[(4-tert-butyl-2-methylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 79232587
3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 79267100
1-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]propan-2-amine
CID 79260536
2-[(4-tert-butyl-2-methylphenoxy)methyl]-4-chloro-6-methylpyrimidine
CID 80656918
3-chloro-N,N-dimethyl-4-(pyridin-2-ylmethoxy)aniline
CID 130196962
[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]boronic acid
CID 79260598
2-methyl-6-(pyridin-2-ylmethoxy)pyridine
CID 86815736

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine?
The IUPAC name of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine (CID 160506764) is 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine.
What is the SMILES notation for 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine?
The canonical SMILES for 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine is CC(C)(C)c1ccc(OCc2cccc[n+]2[O-])c(Cl)c1.CC(C)(C)c1ccc(OCc2ccccn2)c(Cl)c1.CC(C)(C)c1ccc(OCc2cnccn2)c(Cl)c1.Cc1cc(C(C)(C)C)ccc1OCc1ccccn1.Cc1cccc(COc2ccc(C(C)(C)C)cc2C)n1.Cc1cccc(COc2ccc(C(C)(C)C)cc2Cl)[n+]1[O-].Cc1cncc(COc2ccc(C(C)(C)C)cc2Cl)n1.
What is the InChIKey of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine?
The InChIKey is QSMYLELIERCART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.C17H20ClNO2.C17H21NO.C16H19ClN2O.C16H18ClNO2.C16H18ClNO.C15H17ClN2O/c1-13-11-15(18(3,4)5)9-10-17(13)20-12-16-8-6-7-14(2)19-16;1-12-6-5-7-14(19(12)20)11-21-16-9-8-13(10-15(16)18)17(2,3)4;1-13-11-14(17(2,3)4)8-9-16(13)19-12-15-7-5-6-10-18-15;1-11-8-18-9-13(19-11)10-20-15-6-5-12(7-14(15)17)16(2,3)4;1-16(2,3)12-7-8-15(14(17)10-12)20-11-13-6-4-5-9-18(13)19;1-16(2,3)12-7-8-15(14(17)10-12)19-11-13-6-4-5-9-18-13;1-15(2,3)11-4-5-14(13(16)8-11)19-10-12-9-17-6-7-18-12/h6-11H,12H2,1-5H3;5-10H,11H2,1-4H3;5-11H,12H2,1-4H3;5-9H,10H2,1-4H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-9H,10H2,1-3H3.
What are the key properties of 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine?
2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine has a molecular weight of 1965.67 g/mol, XLogP of 29.78, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methyl-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-1-oxidopyridin-1-ium;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyrazine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-methylphenoxy)methyl]pyridine is sourced from PubChem (CID 160506764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).