4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide

C42H83N3 — CID 161268568

IUPAC4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide
SMILESC.C=[N+]1C=C(C(C)(C)C)C=C[CH-]1.C=[N+]1C=CC(C(C)(C)C)=C[CH-]1.C=[N+]1C=CC=C[C-]1C(C)C.CC.CC.CC.CC.CC.CC
InChIInChI=1S/2C10H15N.C9H13N.6C2H6.CH4/c1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9;1-8(2)9-6-4-5-7-10(9)3;6*1-2;/h2*5-8H,4H2,1-3H3;4-8H,3H2,1-2H3;6*1-2H3;1H4
InChIKeyVDMXNCHGLJMBGI-UHFFFAOYSA-N
MW630.15 g/mol
LogP13.49
Rot. Bonds1

About 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide

4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide (PubChem CID 161268568) has the molecular formula C42H83N3 and a molecular weight of 630.15 g/mol. Its IUPAC name is 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide.

Molecular Properties

Compound Name4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide
PubChem CID161268568
Molecular FormulaC42H83N3
Molecular Weight630.15 g/mol
Exact Mass629.66
IUPAC Name4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide
SMILESC.C=[N+]1C=C(C(C)(C)C)C=C[CH-]1.C=[N+]1C=CC(C(C)(C)C)=C[CH-]1.C=[N+]1C=CC=C[C-]1C(C)C.CC.CC.CC.CC.CC.CC
InChIInChI=1S/2C10H15N.C9H13N.6C2H6.CH4/c1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9;1-8(2)9-6-4-5-7-10(9)3;6*1-2;/h2*5-8H,4H2,1-3H3;4-8H,3H2,1-2H3;6*1-2H3;1H4
InChIKeyVDMXNCHGLJMBGI-UHFFFAOYSA-N
XLogP13.49
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.15
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide?
The IUPAC name of 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide (CID 161268568) is 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide.
What is the SMILES notation for 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide?
The canonical SMILES for 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide is C.C=[N+]1C=C(C(C)(C)C)C=C[CH-]1.C=[N+]1C=CC(C(C)(C)C)=C[CH-]1.C=[N+]1C=CC=C[C-]1C(C)C.CC.CC.CC.CC.CC.CC.
What is the InChIKey of 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide?
The InChIKey is VDMXNCHGLJMBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15N.C9H13N.6C2H6.CH4/c1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9;1-8(2)9-6-4-5-7-10(9)3;6*1-2;/h2*5-8H,4H2,1-3H3;4-8H,3H2,1-2H3;6*1-2H3;1H4.
What are the key properties of 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide?
4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide has a molecular weight of 630.15 g/mol, XLogP of 13.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;5-tert-butyl-1-methylidene-2H-pyridin-1-ium-2-ide;ethane;methane;1-methylidene-2-propan-2-ylpyridin-1-ium-2-ide is sourced from PubChem (CID 161268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).