4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine

C86H131N14O5S+9 — CID 159014995

IUPAC4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine
SMILESC.CC(C)c1cc[n+](C)cc1.CN(C)c1cc[n+](C)cc1.CN(CCO)c1cc[n+](C)cc1.C[n+]1ccc(C(C)(C)C)cc1.C[n+]1ccc(CCCO)cc1.C[n+]1ccc(N2CCCC2)cc1.C[n+]1cccc(CCS(=O)(=O)[O-])c1.C[n+]1cccc2ccccc21.Cc1cc[n+](C)cc1.Cn1cc[n+](C)c1
InChIInChI=1S/C10H15N2.C10H10N.C10H16N.C9H15N2O.C9H14NO.C9H14N.C8H13N2.C8H11NO3S.C7H10N.C5H9N2.CH4/c1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-11-8-4-6-9-5-2-3-7-10(9)11;1-10(2,3)9-5-7-11(4)8-6-9;1-10-5-3-9(4-6-10)11(2)7-8-12;1-10-6-4-9(5-7-10)3-2-8-11;1-8(2)9-4-6-10(3)7-5-9;1-9(2)8-4-6-10(3)7-5-8;1-9-5-2-3-8(7-9)4-6-13(10,11)12;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;/h4-5,8-9H,2-3,6-7H2,1H3;2-8H,1H3;5-8H,1-4H3;3-6,12H,7-8H2,1-2H3;4-7,11H,2-3,8H2,1H3;4-8H,1-3H3;4-7H,1-3H3;2-3,5,7H,4,6H2,1H3;3-6H,1-2H3;3-5H,1-2H3;1H4/q7*+1;;2*+1;
InChIKeyJSYZZMBUGRUHPM-UHFFFAOYSA-N
MW1473.15 g/mol
LogP8.08
Rot. Bonds12

About 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine

4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine (PubChem CID 159014995) has the molecular formula C86H131N14O5S+9 and a molecular weight of 1473.15 g/mol. Its IUPAC name is 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine
PubChem CID159014995
Molecular FormulaC86H131N14O5S+9
Molecular Weight1473.15 g/mol
Exact Mass1472.01
IUPAC Name4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine
SMILESC.CC(C)c1cc[n+](C)cc1.CN(C)c1cc[n+](C)cc1.CN(CCO)c1cc[n+](C)cc1.C[n+]1ccc(C(C)(C)C)cc1.C[n+]1ccc(CCCO)cc1.C[n+]1ccc(N2CCCC2)cc1.C[n+]1cccc(CCS(=O)(=O)[O-])c1.C[n+]1cccc2ccccc21.Cc1cc[n+](C)cc1.Cn1cc[n+](C)c1
InChIInChI=1S/C10H15N2.C10H10N.C10H16N.C9H15N2O.C9H14NO.C9H14N.C8H13N2.C8H11NO3S.C7H10N.C5H9N2.CH4/c1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-11-8-4-6-9-5-2-3-7-10(9)11;1-10(2,3)9-5-7-11(4)8-6-9;1-10-5-3-9(4-6-10)11(2)7-8-12;1-10-6-4-9(5-7-10)3-2-8-11;1-8(2)9-4-6-10(3)7-5-9;1-9(2)8-4-6-10(3)7-5-8;1-9-5-2-3-8(7-9)4-6-13(10,11)12;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;/h4-5,8-9H,2-3,6-7H2,1H3;2-8H,1H3;5-8H,1-4H3;3-6,12H,7-8H2,1-2H3;4-7,11H,2-3,8H2,1H3;4-8H,1-3H3;4-7H,1-3H3;2-3,5,7H,4,6H2,1H3;3-6H,1-2H3;3-5H,1-2H3;1H4/q7*+1;;2*+1;
InChIKeyJSYZZMBUGRUHPM-UHFFFAOYSA-N
XLogP8.08
TPSA151.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.15
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?
The IUPAC name of 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine (CID 159014995) is 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?
The canonical SMILES for 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine is C.CC(C)c1cc[n+](C)cc1.CN(C)c1cc[n+](C)cc1.CN(CCO)c1cc[n+](C)cc1.C[n+]1ccc(C(C)(C)C)cc1.C[n+]1ccc(CCCO)cc1.C[n+]1ccc(N2CCCC2)cc1.C[n+]1cccc(CCS(=O)(=O)[O-])c1.C[n+]1cccc2ccccc21.Cc1cc[n+](C)cc1.Cn1cc[n+](C)c1.
What is the InChIKey of 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?
The InChIKey is JSYZZMBUGRUHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2.C10H10N.C10H16N.C9H15N2O.C9H14NO.C9H14N.C8H13N2.C8H11NO3S.C7H10N.C5H9N2.CH4/c1-11-8-4-10(5-9-11)12-6-2-3-7-12;1-11-8-4-6-9-5-2-3-7-10(9)11;1-10(2,3)9-5-7-11(4)8-6-9;1-10-5-3-9(4-6-10)11(2)7-8-12;1-10-6-4-9(5-7-10)3-2-8-11;1-8(2)9-4-6-10(3)7-5-9;1-9(2)8-4-6-10(3)7-5-8;1-9-5-2-3-8(7-9)4-6-13(10,11)12;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)5-6;/h4-5,8-9H,2-3,6-7H2,1H3;2-8H,1H3;5-8H,1-4H3;3-6,12H,7-8H2,1-2H3;4-7,11H,2-3,8H2,1H3;4-8H,1-3H3;4-7H,1-3H3;2-3,5,7H,4,6H2,1H3;3-6H,1-2H3;3-5H,1-2H3;1H4/q7*+1;;2*+1;.
What are the key properties of 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine?
4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine has a molecular weight of 1473.15 g/mol, XLogP of 8.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylpyridin-1-ium;1,3-dimethylimidazol-1-ium;1,4-dimethylpyridin-1-ium;methane;2-[methyl-(1-methylpyridin-1-ium-4-yl)amino]ethanol;1-methyl-4-propan-2-ylpyridin-1-ium;2-(1-methylpyridin-1-ium-3-yl)ethanesulfonate;3-(1-methylpyridin-1-ium-4-yl)propan-1-ol;1-methyl-4-pyrrolidin-1-ylpyridin-1-ium;1-methylquinolin-1-ium;N,N,1-trimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 159014995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).