diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium

C48H92NO3+ — CID 102579842

IUPACdiethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
SMILESCCCCCCCCCCCCOc1cc(C[N+](C)(CC)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C48H92NO3/c1-7-12-15-18-21-24-27-30-33-36-39-50-46-42-45(44-49(6,10-4)11-5)43-47(51-40-37-34-31-28-25-22-19-16-13-8-2)48(46)52-41-38-35-32-29-26-23-20-17-14-9-3/h42-43H,7-41,44H2,1-6H3/q+1
InChIKeyPZMUKUDYPZEGDX-UHFFFAOYSA-N
MW731.27 g/mol
LogP15.57
Rot. Bonds40

About diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium

diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium (PubChem CID 102579842) has the molecular formula C48H92NO3+ and a molecular weight of 731.27 g/mol. Its IUPAC name is diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
PubChem CID102579842
Molecular FormulaC48H92NO3+
Molecular Weight731.27 g/mol
Exact Mass730.71
IUPAC Namediethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
SMILESCCCCCCCCCCCCOc1cc(C[N+](C)(CC)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C48H92NO3/c1-7-12-15-18-21-24-27-30-33-36-39-50-46-42-45(44-49(6,10-4)11-5)43-47(51-40-37-34-31-28-25-22-19-16-13-8-2)48(46)52-41-38-35-32-29-26-23-20-17-14-9-3/h42-43H,7-41,44H2,1-6H3/q+1
InChIKeyPZMUKUDYPZEGDX-UHFFFAOYSA-N
XLogP15.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.27
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 88898595
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
1,2,3-tributoxy-5-butylbenzene
CID 91807962
(3,4,5-trihexoxyphenyl)phosphonic acid
CID 177459721

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The IUPAC name of diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium (CID 102579842) is diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium.
What is the SMILES notation for diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The canonical SMILES for diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium is CCCCCCCCCCCCOc1cc(C[N+](C)(CC)CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
The InChIKey is PZMUKUDYPZEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92NO3/c1-7-12-15-18-21-24-27-30-33-36-39-50-46-42-45(44-49(6,10-4)11-5)43-47(51-40-37-34-31-28-25-22-19-16-13-8-2)48(46)52-41-38-35-32-29-26-23-20-17-14-9-3/h42-43H,7-41,44H2,1-6H3/q+1.
What are the key properties of diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium?
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium has a molecular weight of 731.27 g/mol, XLogP of 15.57, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium is sourced from PubChem (CID 102579842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).