methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate

C26H30NO2+ — CID 176787511

IUPACmethyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)ccc[n+]1C
InChIInChI=1S/C26H30NO2/c1-17(2)22-15-20(19-11-8-7-9-12-19)16-23(18(3)4)24(22)21-13-10-14-27(5)25(21)26(28)29-6/h7-18H,1-6H3/q+1
InChIKeyXFIKPDMGVCXVRU-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.88
Rot. Bonds5

About methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate

methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate (PubChem CID 176787511) has the molecular formula C26H30NO2+ and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate
PubChem CID176787511
Molecular FormulaC26H30NO2+
Molecular Weight388.53 g/mol
Exact Mass388.23
IUPAC Namemethyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)ccc[n+]1C
InChIInChI=1S/C26H30NO2/c1-17(2)22-15-20(19-11-8-7-9-12-19)16-23(18(3)4)24(22)21-13-10-14-27(5)25(21)26(28)29-6/h7-18H,1-6H3/q+1
InChIKeyXFIKPDMGVCXVRU-UHFFFAOYSA-N
XLogP5.88
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.88
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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Related Compounds

methyl 2-phenylazulene-6-carboxylate
CID 23257786
ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
CID 160932383
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
3,4-bis(2-methoxycarbonylphenyl)-6-propan-2-ylphthalic acid
CID 54104849
methyl 3-methyl-5-(2-propan-2-ylphenyl)benzoate
CID 70085753
2-chloro-4-phenyl-6-propan-2-ylphenol
CID 146604618
methyl 4,6-diphenylpyrylium-2-carboxylate
CID 3838669
[4-phenyl-2,6-di(propan-2-yl)phenyl]boronic acid
CID 155616354
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
(2,6-diphenylphenyl) methyl carbonate
CID 121292231
methyl 4-propan-2-ylquinoline-2-carboxylate
CID 138515929

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate (CID 176787511) is methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate is COC(=O)c1c(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)ccc[n+]1C.
What is the InChIKey of methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate?
The InChIKey is XFIKPDMGVCXVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO2/c1-17(2)22-15-20(19-11-8-7-9-12-19)16-23(18(3)4)24(22)21-13-10-14-27(5)25(21)26(28)29-6/h7-18H,1-6H3/q+1.
What are the key properties of methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate?
methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 176787511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).