1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium

C26H31FN2O+2 — CID 5049325

IUPAC1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium
SMILESCOc1ccccc1C1[NH+](Cc2ccc(C)cc2)CCC[NH+]1Cc1ccc(F)cc1
InChIInChI=1S/C26H29FN2O/c1-20-8-10-21(11-9-20)18-28-16-5-17-29(19-22-12-14-23(27)15-13-22)26(28)24-6-3-4-7-25(24)30-2/h3-4,6-15,26H,5,16-19H2,1-2H3/p+2
InChIKeyDDTOVROQNYYCES-UHFFFAOYSA-P
MW406.55 g/mol
LogP2.72
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium

1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium (PubChem CID 5049325) has the molecular formula C26H31FN2O+2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium
PubChem CID5049325
Molecular FormulaC26H31FN2O+2
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium
SMILESCOc1ccccc1C1[NH+](Cc2ccc(C)cc2)CCC[NH+]1Cc1ccc(F)cc1
InChIInChI=1S/C26H29FN2O/c1-20-8-10-21(11-9-20)18-28-16-5-17-29(19-22-12-14-23(27)15-13-22)26(28)24-6-3-4-7-25(24)30-2/h3-4,6-15,26H,5,16-19H2,1-2H3/p+2
InChIKeyDDTOVROQNYYCES-UHFFFAOYSA-P
XLogP2.72
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium (CID 5049325) is 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium is COc1ccccc1C1[NH+](Cc2ccc(C)cc2)CCC[NH+]1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium?
The InChIKey is DDTOVROQNYYCES-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H29FN2O/c1-20-8-10-21(11-9-20)18-28-16-5-17-29(19-22-12-14-23(27)15-13-22)26(28)24-6-3-4-7-25(24)30-2/h3-4,6-15,26H,5,16-19H2,1-2H3/p+2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium?
1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium has a molecular weight of 406.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-(2-methoxyphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-1,3-diium is sourced from PubChem (CID 5049325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).