2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium

C13H22N+ — CID 14318011

IUPAC2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium
SMILESCc1c(C)c(C)[n+](C(C)C)c(C)c1C
InChIInChI=1S/C13H22N/c1-8(2)14-12(6)10(4)9(3)11(5)13(14)7/h8H,1-7H3/q+1
InChIKeyWKBMPQZFZCDBNN-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.10
Rot. Bonds1

About 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium

2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium (PubChem CID 14318011) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium
PubChem CID14318011
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Name2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium
SMILESCc1c(C)c(C)[n+](C(C)C)c(C)c1C
InChIInChI=1S/C13H22N/c1-8(2)14-12(6)10(4)9(3)11(5)13(14)7/h8H,1-7H3/q+1
InChIKeyWKBMPQZFZCDBNN-UHFFFAOYSA-N
XLogP3.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium?
The IUPAC name of 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium (CID 14318011) is 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium is Cc1c(C)c(C)[n+](C(C)C)c(C)c1C.
What is the InChIKey of 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium?
The InChIKey is WKBMPQZFZCDBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N/c1-8(2)14-12(6)10(4)9(3)11(5)13(14)7/h8H,1-7H3/q+1.
What are the key properties of 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium?
2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium has a molecular weight of 192.33 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentamethyl-1-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 14318011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).