2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C20H30N2O3+2 — CID 5142349

IUPAC2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC(C)C12C[NH+]3CC(C(C)C)(C[NH+](C1)C3c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C20H28N2O3/c1-12(2)19-8-21-10-20(13(3)4,18(19)25)11-22(9-19)17(21)14-5-6-15(23)16(24)7-14/h5-7,12-13,17,23-24H,8-11H2,1-4H3/p+2
InChIKeyQPQJSUNHSFTXRM-UHFFFAOYSA-P
MW346.47 g/mol
LogP-0.24
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 5142349) has the molecular formula C20H30N2O3+2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID5142349
Molecular FormulaC20H30N2O3+2
Molecular Weight346.47 g/mol
Exact Mass346.22
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC(C)C12C[NH+]3CC(C(C)C)(C[NH+](C1)C3c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C20H28N2O3/c1-12(2)19-8-21-10-20(13(3)4,18(19)25)11-22(9-19)17(21)14-5-6-15(23)16(24)7-14/h5-7,12-13,17,23-24H,8-11H2,1-4H3/p+2
InChIKeyQPQJSUNHSFTXRM-UHFFFAOYSA-P
XLogP-0.24
TPSA66.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
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)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 5142349) is 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CC(C)C12C[NH+]3CC(C(C)C)(C[NH+](C1)C3c1ccc(O)c(O)c1)C2=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is QPQJSUNHSFTXRM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N2O3/c1-12(2)19-8-21-10-20(13(3)4,18(19)25)11-22(9-19)17(21)14-5-6-15(23)16(24)7-14/h5-7,12-13,17,23-24H,8-11H2,1-4H3/p+2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 346.47 g/mol, XLogP of -0.24, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-di(propan-2-yl)-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 5142349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).