methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid

C48H76N5O4+ — CID 161220879

IUPACmethane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid
SMILESC.C.C.C.CC(C)c1cc[n+](C)cc1.CC(C)c1ccc(C(=O)O)cn1.CC(C)c1ccnc(C(=O)O)c1.CC(C)c1ccncc1.Cc1cccc(C(C)C)n1
InChIInChI=1S/2C9H11NO2.C9H14N.C9H13N.C8H11N.4CH4/c1-6(2)8-4-3-7(5-10-8)9(11)12;1-6(2)7-3-4-10-8(5-7)9(11)12;1-8(2)9-4-6-10(3)7-5-9;1-7(2)9-6-4-5-8(3)10-9;1-7(2)8-3-5-9-6-4-8;;;;/h2*3-6H,1-2H3,(H,11,12);4-8H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;4*1H4/q;;+1;;;;;;
InChIKeyGGPFEEXGFRCQKJ-UHFFFAOYSA-N
MW787.17 g/mol
LogP12.70
Rot. Bonds7

About methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid

methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 161220879) has the molecular formula C48H76N5O4+ and a molecular weight of 787.17 g/mol. Its IUPAC name is methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid
PubChem CID161220879
Molecular FormulaC48H76N5O4+
Molecular Weight787.17 g/mol
Exact Mass786.59
IUPAC Namemethane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid
SMILESC.C.C.C.CC(C)c1cc[n+](C)cc1.CC(C)c1ccc(C(=O)O)cn1.CC(C)c1ccnc(C(=O)O)c1.CC(C)c1ccncc1.Cc1cccc(C(C)C)n1
InChIInChI=1S/2C9H11NO2.C9H14N.C9H13N.C8H11N.4CH4/c1-6(2)8-4-3-7(5-10-8)9(11)12;1-6(2)7-3-4-10-8(5-7)9(11)12;1-8(2)9-4-6-10(3)7-5-9;1-7(2)9-6-4-5-8(3)10-9;1-7(2)8-3-5-9-6-4-8;;;;/h2*3-6H,1-2H3,(H,11,12);4-8H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;4*1H4/q;;+1;;;;;;
InChIKeyGGPFEEXGFRCQKJ-UHFFFAOYSA-N
XLogP12.70
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.17
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158640767
2,4-di(propan-2-yl)pyridine;2,6-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;ethane;methane
CID 159524432
2-methyl-6-propan-2-ylpyridine
CID 12791785
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
2,4-di(propan-2-yl)pyridine;2,6-di(propan-2-yl)pyridine;ethane
CID 159523313
hexakis(carbon dioxide);bis(2-methyl-4-propan-2-ylpyridine);2-propan-2-ylpyridine;bis(3-propan-2-ylpyridine);4-propan-2-ylpyridine
CID 158081858
6-(2-methyl-4-pyridinyl)pyridine-3-carboxylic acid
CID 131619918
ethane;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159031608
pyridine-2-carboxylic acid;pyridine-3-carboxylic acid;pyridine-4-carboxylic acid;pyridine-2,3-dicarboxylic acid;pyridine-2,4-dicarboxylic acid;pyridine-2,5-dicarboxylic acid;pyridine-2,6-dicarboxylic acid
CID 175213000
pyridine-2,5-dicarboxylic acid
CID 158970171
6-propan-2-ylpyridine-3-carboxamide
CID 821161
methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158880002

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid (CID 161220879) is methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid is C.C.C.C.CC(C)c1cc[n+](C)cc1.CC(C)c1ccc(C(=O)O)cn1.CC(C)c1ccnc(C(=O)O)c1.CC(C)c1ccncc1.Cc1cccc(C(C)C)n1.
What is the InChIKey of methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is GGPFEEXGFRCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO2.C9H14N.C9H13N.C8H11N.4CH4/c1-6(2)8-4-3-7(5-10-8)9(11)12;1-6(2)7-3-4-10-8(5-7)9(11)12;1-8(2)9-4-6-10(3)7-5-9;1-7(2)9-6-4-5-8(3)10-9;1-7(2)8-3-5-9-6-4-8;;;;/h2*3-6H,1-2H3,(H,11,12);4-8H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;4*1H4/q;;+1;;;;;;.
What are the key properties of methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid?
methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 787.17 g/mol, XLogP of 12.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-6-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyridin-1-ium;4-propan-2-ylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;6-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 161220879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).