1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium

C26H32NO2+ — CID 71606880

IUPAC1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium
SMILESCc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C26H32NO2/c1-21-11-15-25(16-12-21)28-19-5-9-23-7-4-8-24(27(23)3)10-6-20-29-26-17-13-22(2)14-18-26/h4,7-8,11-18H,5-6,9-10,19-20H2,1-3H3/q+1
InChIKeyMACYARIICVUAPF-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.15
Rot. Bonds10

About 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium

1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium (PubChem CID 71606880) has the molecular formula C26H32NO2+ and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium
PubChem CID71606880
Molecular FormulaC26H32NO2+
Molecular Weight390.55 g/mol
Exact Mass390.24
IUPAC Name1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium
SMILESCc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C26H32NO2/c1-21-11-15-25(16-12-21)28-19-5-9-23-7-4-8-24(27(23)3)10-6-20-29-26-17-13-22(2)14-18-26/h4,7-8,11-18H,5-6,9-10,19-20H2,1-3H3/q+1
InChIKeyMACYARIICVUAPF-UHFFFAOYSA-N
XLogP5.15
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium (CID 71606880) is 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium is Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1.
What is the InChIKey of 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium?
The InChIKey is MACYARIICVUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO2/c1-21-11-15-25(16-12-21)28-19-5-9-23-7-4-8-24(27(23)3)10-6-20-29-26-17-13-22(2)14-18-26/h4,7-8,11-18H,5-6,9-10,19-20H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium?
1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium has a molecular weight of 390.55 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis[3-(4-methylphenoxy)propyl]pyridin-1-ium is sourced from PubChem (CID 71606880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).