hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium

C17H22N3O2+ — CID 101235001

IUPAChydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium
SMILESC[N+](C)(CO)CCOc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C17H22N3O2/c1-20(2,14-21)12-13-22-17-10-8-16(9-11-17)19-18-15-6-4-3-5-7-15/h3-11,21H,12-14H2,1-2H3/q+1/b19-18+
InChIKeyLAXUYYDMBLOZOQ-VHEBQXMUSA-N
MW300.38 g/mol
LogP3.51
Rot. Bonds7

About hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium

hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium (PubChem CID 101235001) has the molecular formula C17H22N3O2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium.

Molecular Properties

Compound Namehydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium
PubChem CID101235001
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Namehydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium
SMILESC[N+](C)(CO)CCOc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C17H22N3O2/c1-20(2,14-21)12-13-22-17-10-8-16(9-11-17)19-18-15-6-4-3-5-7-15/h3-11,21H,12-14H2,1-2H3/q+1/b19-18+
InChIKeyLAXUYYDMBLOZOQ-VHEBQXMUSA-N
XLogP3.51
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[10-(4-methoxyphenoxy)decoxy]phenyl]-phenyldiazene
CID 71420351
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propan-1-ol
CID 86231691
N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide
CID 138398988
phenyl-[4-[[4-[8-[4-(4-propoxyphenyl)phenoxy]octoxy]phenyl]diazenyl]phenyl]diazene
CID 102419981
[4-(2-ethenoxyethoxy)phenyl]-phenyldiazene
CID 86210096
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
ethane;2-hydroxyethyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
CID 145360657

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium?
The IUPAC name of hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium (CID 101235001) is hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium.
What is the SMILES notation for hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium?
The canonical SMILES for hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium is C[N+](C)(CO)CCOc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium?
The InChIKey is LAXUYYDMBLOZOQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H22N3O2/c1-20(2,14-21)12-13-22-17-10-8-16(9-11-17)19-18-15-6-4-3-5-7-15/h3-11,21H,12-14H2,1-2H3/q+1/b19-18+.
What are the key properties of hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium?
hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium has a molecular weight of 300.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-dimethyl-[2-(4-phenyldiazenylphenoxy)ethyl]azanium is sourced from PubChem (CID 101235001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).