benzyl(triethyl)azanium;4-nitrophenolate

C19H26N2O3 — CID 14915706

IUPACbenzyl(triethyl)azanium;4-nitrophenolate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C13H22N.C6H5NO3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;8-6-3-1-5(2-4-6)7(9)10/h7-11H,4-6,12H2,1-3H3;1-4,8H/q+1;/p-1
InChIKeyWYWQTPAPBLYEGN-UHFFFAOYSA-M
MW330.43 g/mol
LogP3.73
Rot. Bonds6

About benzyl(triethyl)azanium;4-nitrophenolate

benzyl(triethyl)azanium;4-nitrophenolate (PubChem CID 14915706) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is benzyl(triethyl)azanium;4-nitrophenolate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium;4-nitrophenolate
PubChem CID14915706
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namebenzyl(triethyl)azanium;4-nitrophenolate
SMILESCC[N+](CC)(CC)Cc1ccccc1.O=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C13H22N.C6H5NO3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;8-6-3-1-5(2-4-6)7(9)10/h7-11H,4-6,12H2,1-3H3;1-4,8H/q+1;/p-1
InChIKeyWYWQTPAPBLYEGN-UHFFFAOYSA-M
XLogP3.73
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethyl-[(4-nitrophenyl)methyl]azanium
CID 13139181
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
CID 29477
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
sodium;4-nitrophenolate;dihydrate
CID 2735104
benzyl(triethyl)azanium;trimethyl(phenyl)azanium
CID 158940719
sodium;azane;4-nitrophenolate
CID 174872097
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
acetic acid;benzene;nitrobenzene;propane
CID 91358448
iodomethane;molecular hydrogen;nitrobenzene;propane
CID 91104361
nitrobenzene;phenylmethanol
CID 160558550

Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium;4-nitrophenolate?
The IUPAC name of benzyl(triethyl)azanium;4-nitrophenolate (CID 14915706) is benzyl(triethyl)azanium;4-nitrophenolate.
What is the SMILES notation for benzyl(triethyl)azanium;4-nitrophenolate?
The canonical SMILES for benzyl(triethyl)azanium;4-nitrophenolate is CC[N+](CC)(CC)Cc1ccccc1.O=[N+]([O-])c1ccc([O-])cc1.
What is the InChIKey of benzyl(triethyl)azanium;4-nitrophenolate?
The InChIKey is WYWQTPAPBLYEGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C6H5NO3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;8-6-3-1-5(2-4-6)7(9)10/h7-11H,4-6,12H2,1-3H3;1-4,8H/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium;4-nitrophenolate?
benzyl(triethyl)azanium;4-nitrophenolate has a molecular weight of 330.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium;4-nitrophenolate is sourced from PubChem (CID 14915706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).