trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium

C31H34NO+ — CID 54396347

IUPACtrimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium
SMILESC[N+](C)(C)Cc1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H34NO/c1-32(2,3)25-26-19-21-30(22-20-26)33-24-23-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22H,23-25H2,1-3H3/q+1
InChIKeyVKFVVHHDDFAACM-UHFFFAOYSA-N
MW436.62 g/mol
LogP6.70
Rot. Bonds9

About trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium

trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium (PubChem CID 54396347) has the molecular formula C31H34NO+ and a molecular weight of 436.62 g/mol. Its IUPAC name is trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium
PubChem CID54396347
Molecular FormulaC31H34NO+
Molecular Weight436.62 g/mol
Exact Mass436.26
IUPAC Nametrimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium
SMILESC[N+](C)(C)Cc1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H34NO/c1-32(2,3)25-26-19-21-30(22-20-26)33-24-23-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22H,23-25H2,1-3H3/q+1
InChIKeyVKFVVHHDDFAACM-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,3,3-triphenylpropoxy)phenoxy]acetic acid
CID 54073970
1-[4-(3,3,3-triphenylpropoxy)phenyl]piperidine
CID 67570623
(E)-3-[4-(3,3,3-triphenylpropoxy)phenyl]prop-2-enoic acid
CID 67569703
dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium
CID 22342083
[4-[(4-dodecoxyphenyl)diazenyl]phenyl]methyl-trimethylazanium
CID 132505765
CID 87882196
CID 87882196
benzyl(trimethyl)azanium;ethoxyethane
CID 88793118
benzyl(trimethyl)azanium;dibutyl phosphate
CID 23216360
benzyl-dimethyl-(2-phenoxyethoxy)azanium
CID 57466456
CID 161224902
CID 161224902
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
dimethyl-[(4-octadecoxyphenyl)methyl]-phenylazanium tetrafluoroborate
CID 22342152

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium?
The IUPAC name of trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium (CID 54396347) is trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium.
What is the SMILES notation for trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium?
The canonical SMILES for trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium is C[N+](C)(C)Cc1ccc(OCCC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium?
The InChIKey is VKFVVHHDDFAACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NO/c1-32(2,3)25-26-19-21-30(22-20-26)33-24-23-31(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-22H,23-25H2,1-3H3/q+1.
What are the key properties of trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium?
trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium has a molecular weight of 436.62 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-(3,3,3-triphenylpropoxy)phenyl]methyl]azanium is sourced from PubChem (CID 54396347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).