triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium

C23H29F3N3O+ — CID 164834730

IUPACtriethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccccc1COCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C23H29F3N3O/c1-4-29(5-2,6-3)15-19-9-7-8-10-20(19)17-30-16-18-11-13-21(14-12-18)22(27-28-22)23(24,25)26/h7-14H,4-6,15-17H2,1-3H3/q+1
InChIKeyQQMXONPLNBDRDP-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.96
Rot. Bonds10

About triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium

triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium (PubChem CID 164834730) has the molecular formula C23H29F3N3O+ and a molecular weight of 420.50 g/mol. Its IUPAC name is triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium.

Molecular Properties

Compound Nametriethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
PubChem CID164834730
Molecular FormulaC23H29F3N3O+
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Nametriethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccccc1COCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C23H29F3N3O/c1-4-29(5-2,6-3)15-19-9-7-8-10-20(19)17-30-16-18-11-13-21(14-12-18)22(27-28-22)23(24,25)26/h7-14H,4-6,15-17H2,1-3H3/q+1
InChIKeyQQMXONPLNBDRDP-UHFFFAOYSA-N
XLogP5.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
The IUPAC name of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium (CID 164834730) is triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium.
What is the SMILES notation for triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
The canonical SMILES for triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium is CC[N+](CC)(CC)Cc1ccccc1COCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
The InChIKey is QQMXONPLNBDRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N3O/c1-4-29(5-2,6-3)15-19-9-7-8-10-20(19)17-30-16-18-11-13-21(14-12-18)22(27-28-22)23(24,25)26/h7-14H,4-6,15-17H2,1-3H3/q+1.
What are the key properties of triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium?
triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium has a molecular weight of 420.50 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxymethyl]phenyl]methyl]azanium is sourced from PubChem (CID 164834730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).