benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium

C33H46NO4+ — CID 88810450

IUPACbenzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium
SMILESCC[N+](Cc1ccccc1)(OC(COc1ccccc1)CC(C)C)OC(COc1ccccc1)CC(C)C
InChIInChI=1S/C33H46NO4/c1-6-34(24-29-16-10-7-11-17-29,37-32(22-27(2)3)25-35-30-18-12-8-13-19-30)38-33(23-28(4)5)26-36-31-20-14-9-15-21-31/h7-21,27-28,32-33H,6,22-26H2,1-5H3/q+1
InChIKeyXKAZIEHWXFIGMX-UHFFFAOYSA-N
MW520.73 g/mol
LogP7.87
Rot. Bonds17

About benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium

benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium (PubChem CID 88810450) has the molecular formula C33H46NO4+ and a molecular weight of 520.73 g/mol. Its IUPAC name is benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium.

Molecular Properties

Compound Namebenzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium
PubChem CID88810450
Molecular FormulaC33H46NO4+
Molecular Weight520.73 g/mol
Exact Mass520.34
IUPAC Namebenzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium
SMILESCC[N+](Cc1ccccc1)(OC(COc1ccccc1)CC(C)C)OC(COc1ccccc1)CC(C)C
InChIInChI=1S/C33H46NO4/c1-6-34(24-29-16-10-7-11-17-29,37-32(22-27(2)3)25-35-30-18-12-8-13-19-30)38-33(23-28(4)5)26-36-31-20-14-9-15-21-31/h7-21,27-28,32-33H,6,22-26H2,1-5H3/q+1
InChIKeyXKAZIEHWXFIGMX-UHFFFAOYSA-N
XLogP7.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.73
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-1-phenoxypentan-2-yl)hydrazine
CID 105212878
benzyl-ethyl-bis[(4-methyl-2-phenoxypentan-2-yl)oxy]azanium chloride
CID 88810453
benzyl-(2,6-dimethylheptan-4-yl)-methyl-(2-phenoxyethyl)azanium chloride
CID 161190016
(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium
CID 101241508
CID 142401703
CID 142401703
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
1-ethoxypropan-2-ol;1-phenoxypropan-2-ol
CID 70813597
1-phenoxy-N-propan-2-ylbutan-2-amine
CID 115905778
ethane;1-phenoxypropan-2-ol
CID 90926921
ethoxybenzene chloride
CID 21193593
3-methyl-2-(phenoxymethyl)butan-1-ol
CID 15214280

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium?
The IUPAC name of benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium (CID 88810450) is benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium.
What is the SMILES notation for benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium?
The canonical SMILES for benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium is CC[N+](Cc1ccccc1)(OC(COc1ccccc1)CC(C)C)OC(COc1ccccc1)CC(C)C.
What is the InChIKey of benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium?
The InChIKey is XKAZIEHWXFIGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46NO4/c1-6-34(24-29-16-10-7-11-17-29,37-32(22-27(2)3)25-35-30-18-12-8-13-19-30)38-33(23-28(4)5)26-36-31-20-14-9-15-21-31/h7-21,27-28,32-33H,6,22-26H2,1-5H3/q+1.
What are the key properties of benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium?
benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium has a molecular weight of 520.73 g/mol, XLogP of 7.87, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium is sourced from PubChem (CID 88810450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).