[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride

C18H20ClNO3 — CID 27717

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride
SMILESO=C(C[NH2+]C1CCc2ccccc2C1)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C18H19NO3.ClH/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15;/h1-4,6,8,10,15,19-21H,5,7,9,11H2;1H
InChIKeyPJAQHYXREKZYIG-UHFFFAOYSA-N
MW333.82 g/mol
LogP-1.59
Rot. Bonds4

About [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride (PubChem CID 27717) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride
PubChem CID27717
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride
SMILESO=C(C[NH2+]C1CCc2ccccc2C1)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C18H19NO3.ClH/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15;/h1-4,6,8,10,15,19-21H,5,7,9,11H2;1H
InChIKeyPJAQHYXREKZYIG-UHFFFAOYSA-N
XLogP-1.59
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride (CID 27717) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride is O=C(C[NH2+]C1CCc2ccccc2C1)c1ccc(O)c(O)c1.[Cl-].
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride?
The InChIKey is PJAQHYXREKZYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3.ClH/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15;/h1-4,6,8,10,15,19-21H,5,7,9,11H2;1H.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride has a molecular weight of 333.82 g/mol, XLogP of -1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-(1,2,3,4-tetrahydronaphthalen-2-yl)azanium chloride is sourced from PubChem (CID 27717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).