(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine

C17H29AsN2O6 — CID 174406515

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CC1(C)CCCC(C)(C)N1O
InChIInChI=1S/C9H19NO.C8H10AsNO5/c1-8(2)6-5-7-9(3,4)10(8)11;1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h11H,5-7H2,1-4H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyRLUVKLHTIJRTCB-UHFFFAOYSA-N
MW432.35 g/mol
LogP1.33
Rot. Bonds2

About (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine

(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine (PubChem CID 174406515) has the molecular formula C17H29AsN2O6 and a molecular weight of 432.35 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
PubChem CID174406515
Molecular FormulaC17H29AsN2O6
Molecular Weight432.35 g/mol
Exact Mass432.12
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CC1(C)CCCC(C)(C)N1O
InChIInChI=1S/C9H19NO.C8H10AsNO5/c1-8(2)6-5-7-9(3,4)10(8)11;1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h11H,5-7H2,1-4H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyRLUVKLHTIJRTCB-UHFFFAOYSA-N
XLogP1.33
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine (CID 174406515) is (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.CC1(C)CCCC(C)(C)N1O.
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine?
The InChIKey is RLUVKLHTIJRTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C8H10AsNO5/c1-8(2)6-5-7-9(3,4)10(8)11;1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h11H,5-7H2,1-4H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15).
What are the key properties of (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine?
(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine has a molecular weight of 432.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 174406515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).