(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid

C21H37AsN2O7 — CID 174750488

IUPAC(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCCCCCCC(N)C1CCC1.O=CO
InChIInChI=1S/C12H25N.C8H10AsNO5.CH2O2/c1-2-3-4-5-6-10-12(13)11-8-7-9-11;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;2-1-3/h11-12H,2-10,13H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15);1H,(H,2,3)
InChIKeyHZDBWWAAOZWHPI-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.09
Rot. Bonds9

About (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid

(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid (PubChem CID 174750488) has the molecular formula C21H37AsN2O7 and a molecular weight of 504.46 g/mol. Its IUPAC name is (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid.

Molecular Properties

Compound Name(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid
PubChem CID174750488
Molecular FormulaC21H37AsN2O7
Molecular Weight504.46 g/mol
Exact Mass504.18
IUPAC Name(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid
SMILESCC(=O)Nc1cccc([As](=O)(O)O)c1O.CCCCCCCC(N)C1CCC1.O=CO
InChIInChI=1S/C12H25N.C8H10AsNO5.CH2O2/c1-2-3-4-5-6-10-12(13)11-8-7-9-11;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;2-1-3/h11-12H,2-10,13H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15);1H,(H,2,3)
InChIKeyHZDBWWAAOZWHPI-UHFFFAOYSA-N
XLogP2.09
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamido-2-hydroxyphenyl)arsonic acid;propyl 3-(2-oxocyclopentyl)propanoate
CID 174622348
(3-acetamido-2-hydroxyphenyl)arsonic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 174652510
1-cycloheptylheptan-1-amine
CID 65399314
N-[2-[hexadecoxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174914776
(1R)-1-cyclopentylpentan-1-amine
CID 55292231
3-(1-aminodecyl)cyclohexan-1-amine
CID 139824543
2-amino-N-(2-hydroxy-3-methylphenyl)hexanamide
CID 79596538
1-(3-methylcyclohexyl)hexan-1-amine
CID 55210427
1-cyclopentyl-10-methyltetradecane-1,10-diamine
CID 57080271
1-(oxan-4-yl)heptan-1-amine
CID 65334749
(1R)-1-cyclobutylbutan-1-amine
CID 55293085
2-hydroxy-3-(pentylamino)benzaldehyde
CID 88730085

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid?
The IUPAC name of (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid (CID 174750488) is (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid.
What is the SMILES notation for (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid?
The canonical SMILES for (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid is CC(=O)Nc1cccc([As](=O)(O)O)c1O.CCCCCCCC(N)C1CCC1.O=CO.
What is the InChIKey of (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid?
The InChIKey is HZDBWWAAOZWHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.C8H10AsNO5.CH2O2/c1-2-3-4-5-6-10-12(13)11-8-7-9-11;1-5(11)10-7-4-2-3-6(8(7)12)9(13,14)15;2-1-3/h11-12H,2-10,13H2,1H3;2-4,12H,1H3,(H,10,11)(H2,13,14,15);1H,(H,2,3).
What are the key properties of (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid?
(3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid has a molecular weight of 504.46 g/mol, XLogP of 2.09, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-2-hydroxyphenyl)arsonic acid;1-cyclobutyloctan-1-amine;formic acid is sourced from PubChem (CID 174750488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).