1-methyl-2,6-dioctylpyridin-1-ium

C22H40N+ — CID 71604701

IUPAC1-methyl-2,6-dioctylpyridin-1-ium
SMILESCCCCCCCCc1cccc(CCCCCCCC)[n+]1C
InChIInChI=1S/C22H40N/c1-4-6-8-10-12-14-17-21-19-16-20-22(23(21)3)18-15-13-11-9-7-5-2/h16,19-20H,4-15,17-18H2,1-3H3/q+1
InChIKeyRGJPVXZRANDMOK-UHFFFAOYSA-N
MW318.57 g/mol
LogP6.32
Rot. Bonds14

About 1-methyl-2,6-dioctylpyridin-1-ium

1-methyl-2,6-dioctylpyridin-1-ium (PubChem CID 71604701) has the molecular formula C22H40N+ and a molecular weight of 318.57 g/mol. Its IUPAC name is 1-methyl-2,6-dioctylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-dioctylpyridin-1-ium
PubChem CID71604701
Molecular FormulaC22H40N+
Molecular Weight318.57 g/mol
Exact Mass318.32
IUPAC Name1-methyl-2,6-dioctylpyridin-1-ium
SMILESCCCCCCCCc1cccc(CCCCCCCC)[n+]1C
InChIInChI=1S/C22H40N/c1-4-6-8-10-12-14-17-21-19-16-20-22(23(21)3)18-15-13-11-9-7-5-2/h16,19-20H,4-15,17-18H2,1-3H3/q+1
InChIKeyRGJPVXZRANDMOK-UHFFFAOYSA-N
XLogP6.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-dioctylpyridin-1-ium?
The IUPAC name of 1-methyl-2,6-dioctylpyridin-1-ium (CID 71604701) is 1-methyl-2,6-dioctylpyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-dioctylpyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-dioctylpyridin-1-ium is CCCCCCCCc1cccc(CCCCCCCC)[n+]1C.
What is the InChIKey of 1-methyl-2,6-dioctylpyridin-1-ium?
The InChIKey is RGJPVXZRANDMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N/c1-4-6-8-10-12-14-17-21-19-16-20-22(23(21)3)18-15-13-11-9-7-5-2/h16,19-20H,4-15,17-18H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,6-dioctylpyridin-1-ium?
1-methyl-2,6-dioctylpyridin-1-ium has a molecular weight of 318.57 g/mol, XLogP of 6.32, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-dioctylpyridin-1-ium is sourced from PubChem (CID 71604701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).