(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium

C17H29AsN2O6 — CID 174432735

IUPAC(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CC1(C)CCCC(C)(C)[NH+]1[O-]
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/h10H,5-7H2,1-4H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyAOEIKHKZGIIULW-UHFFFAOYSA-N
MW432.35 g/mol
LogP0.02
Rot. Bonds2

About (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium

(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium (PubChem CID 174432735) has the molecular formula C17H29AsN2O6 and a molecular weight of 432.35 g/mol. Its IUPAC name is (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium.

Molecular Properties

Compound Name(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
PubChem CID174432735
Molecular FormulaC17H29AsN2O6
Molecular Weight432.35 g/mol
Exact Mass432.12
IUPAC Name(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
SMILESCC(=O)Nc1cc([As](=O)(O)O)ccc1O.CC1(C)CCCC(C)(C)[NH+]1[O-]
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/h10H,5-7H2,1-4H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15)
InChIKeyAOEIKHKZGIIULW-UHFFFAOYSA-N
XLogP0.02
TPSA134.36 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamido-4-hydroxyphenyl)arsonic acid;1-hydroxy-2,2,6,6-tetramethylpiperidine
CID 174406515
CID 174311569
CID 174311569
(3-acetamido-4-hydroxyphenyl)arsonic acid;hydron
CID 174446645
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-aminoacetic acid
CID 174387815
(3-acetamido-4-hydroxyphenyl)arsonic acid;4-methylphenol
CID 174289113
(3-acetamido-4-hydroxyphenyl)arsonic acid;piperidin-1-ylmethanol
CID 174365729
(3-acetamido-4-hydroxyphenyl)arsonic acid;2-ethoxycarbonylbutanoic acid
CID 174257876
(3-acetamido-4-hydroxyphenyl)-(4-methylbenzoyl)oxyarsinic acid
CID 174956523
(3-acetamido-4-hydroxyphenyl)arsonic acid;N-(2-methylbutyl)benzamide
CID 174311385
(3-acetamido-4-hydroxyphenyl)-(3-bromobenzoyl)oxyarsinic acid
CID 174793571
(6-acetamido-2-amino-3-hydroxyphenyl)arsonic acid
CID 150637413
(3-acetamido-4-hydroxyphenyl)-(2-hydroxy-4-phenylbutanoyl)oxyarsinic acid
CID 174605336

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The IUPAC name of (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium (CID 174432735) is (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium.
What is the SMILES notation for (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The canonical SMILES for (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium is CC(=O)Nc1cc([As](=O)(O)O)ccc1O.CC1(C)CCCC(C)(C)[NH+]1[O-].
What is the InChIKey of (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The InChIKey is AOEIKHKZGIIULW-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/h10H,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;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
(3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium has a molecular weight of 432.35 g/mol, XLogP of 0.02, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-4-hydroxyphenyl)arsonic acid;2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium is sourced from PubChem (CID 174432735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).