trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide

C10H16BrNO3 — CID 3083484

IUPACtrimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide
SMILESC[N+](C)(C)Cc1c(O)ccc(O)c1O.[Br-]
InChIInChI=1S/C10H15NO3.BrH/c1-11(2,3)6-7-8(12)4-5-9(13)10(7)14;/h4-5H,6H2,1-3H3,(H2-,12,13,14);1H
InChIKeyUKPGQPPNPZUPQM-UHFFFAOYSA-N
MW278.15 g/mol
LogP-1.99
Rot. Bonds2

About trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide

trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide (PubChem CID 3083484) has the molecular formula C10H16BrNO3 and a molecular weight of 278.15 g/mol. Its IUPAC name is trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide
PubChem CID3083484
Molecular FormulaC10H16BrNO3
Molecular Weight278.15 g/mol
Exact Mass277.03
IUPAC Nametrimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide
SMILESC[N+](C)(C)Cc1c(O)ccc(O)c1O.[Br-]
InChIInChI=1S/C10H15NO3.BrH/c1-11(2,3)6-7-8(12)4-5-9(13)10(7)14;/h4-5H,6H2,1-3H3,(H2-,12,13,14);1H
InChIKeyUKPGQPPNPZUPQM-UHFFFAOYSA-N
XLogP-1.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2,3,4-tetrol;methanol
CID 174976921
[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
CID 11503471
bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
CID 173455266
(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide
CID 23622310
(2-dodecyl-3-hydroxyphenyl)methyl-trimethylazanium
CID 88796125
3-(chloromethyl)-4-ethylbenzene-1,2-diol
CID 154435867
(2-hydroxy-5-methoxyphenyl)methyl-trimethylazanium iodide
CID 56773565
4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117372654
2-ethyl-4-methylbenzene-1,3-diol
CID 66591823
(3-hydroxynaphthalen-2-yl)methyl-trimethylazanium
CID 90780191
3-(2,6-diethyl-3-hydroxyphenyl)benzene-1,2-diol
CID 101303216
3-(ethylamino)benzene-1,2-diol
CID 69118528

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide?
The IUPAC name of trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide (CID 3083484) is trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide.
What is the SMILES notation for trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide?
The canonical SMILES for trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide is C[N+](C)(C)Cc1c(O)ccc(O)c1O.[Br-].
What is the InChIKey of trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide?
The InChIKey is UKPGQPPNPZUPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.BrH/c1-11(2,3)6-7-8(12)4-5-9(13)10(7)14;/h4-5H,6H2,1-3H3,(H2-,12,13,14);1H.
What are the key properties of trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide?
trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide has a molecular weight of 278.15 g/mol, XLogP of -1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2,3,6-trihydroxyphenyl)methyl]azanium bromide is sourced from PubChem (CID 3083484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).