tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium

C20H34NO4+ — CID 21299591

IUPACtert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium
SMILESCC(C)(C)[N+](C)(C)C(C)(O)CCOc1cccc2c1CC(O)C(O)C2
InChIInChI=1S/C20H34NO4/c1-19(2,3)21(5,6)20(4,24)10-11-25-18-9-7-8-14-12-16(22)17(23)13-15(14)18/h7-9,16-17,22-24H,10-13H2,1-6H3/q+1
InChIKeyJYECMOWLWDLVKD-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium

tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium (PubChem CID 21299591) has the molecular formula C20H34NO4+ and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium.

Molecular Properties

Compound Nametert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium
PubChem CID21299591
Molecular FormulaC20H34NO4+
Molecular Weight352.50 g/mol
Exact Mass352.25
IUPAC Nametert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium
SMILESCC(C)(C)[N+](C)(C)C(C)(O)CCOc1cccc2c1CC(O)C(O)C2
InChIInChI=1S/C20H34NO4/c1-19(2,3)21(5,6)20(4,24)10-11-25-18-9-7-8-14-12-16(22)17(23)13-15(14)18/h7-9,16-17,22-24H,10-13H2,1-6H3/q+1
InChIKeyJYECMOWLWDLVKD-UHFFFAOYSA-N
XLogP1.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium?
The IUPAC name of tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium (CID 21299591) is tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium.
What is the SMILES notation for tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium?
The canonical SMILES for tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium is CC(C)(C)[N+](C)(C)C(C)(O)CCOc1cccc2c1CC(O)C(O)C2.
What is the InChIKey of tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium?
The InChIKey is JYECMOWLWDLVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO4/c1-19(2,3)21(5,6)20(4,24)10-11-25-18-9-7-8-14-12-16(22)17(23)13-15(14)18/h7-9,16-17,22-24H,10-13H2,1-6H3/q+1.
What are the key properties of tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium?
tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium has a molecular weight of 352.50 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium is sourced from PubChem (CID 21299591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).