1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium

C28H28NO2+ — CID 71605375

IUPAC1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium
SMILESCc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C28H28NO2/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26/h4,9-18H,19-22H2,1-3H3/q+1
InChIKeyYTSAZXIMKZVEEQ-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.26
Rot. Bonds6

About 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium

1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium (PubChem CID 71605375) has the molecular formula C28H28NO2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium
PubChem CID71605375
Molecular FormulaC28H28NO2+
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Name1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium
SMILESCc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1
InChIInChI=1S/C28H28NO2/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26/h4,9-18H,19-22H2,1-3H3/q+1
InChIKeyYTSAZXIMKZVEEQ-UHFFFAOYSA-N
XLogP4.26
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.26
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium (CID 71605375) is 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium is Cc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1.
What is the InChIKey of 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium?
The InChIKey is YTSAZXIMKZVEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO2/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26/h4,9-18H,19-22H2,1-3H3/q+1.
What are the key properties of 1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium?
1-methyl-2,6-bis[3-(4-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium has a molecular weight of 410.54 g/mol, XLogP of 4.26, 6 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-methylphenyl)prop-2-ynoxymethyl]pyridin-1-ium is sourced from PubChem (CID 71605375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).