tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium

C19H32NO4+ — CID 90672709

IUPACtert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium
SMILESCC(C)(C)[N+](C)(C)CC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C19H32NO4/c1-19(2,3)20(4,5)11-14(21)12-24-18-8-6-7-13-9-16(22)17(23)10-15(13)18/h6-8,14,16-17,21-23H,9-12H2,1-5H3/q+1/t14?,16-,17+/m1/s1
InChIKeyVFFDEMMOAGDEAX-XMKPYSNPSA-N
MW338.47 g/mol
LogP1.12
Rot. Bonds5

About tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium

tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium (PubChem CID 90672709) has the molecular formula C19H32NO4+ and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium.

Molecular Properties

Compound Nametert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium
PubChem CID90672709
Molecular FormulaC19H32NO4+
Molecular Weight338.47 g/mol
Exact Mass338.23
IUPAC Nametert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium
SMILESCC(C)(C)[N+](C)(C)CC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C19H32NO4/c1-19(2,3)20(4,5)11-14(21)12-24-18-8-6-7-13-9-16(22)17(23)10-15(13)18/h6-8,14,16-17,21-23H,9-12H2,1-5H3/q+1/t14?,16-,17+/m1/s1
InChIKeyVFFDEMMOAGDEAX-XMKPYSNPSA-N
XLogP1.12
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76832054
tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium
CID 21299591
5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76973216
2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione
CID 18710690
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
8-[3-(tert-butylamino)-2-hydroxy-2-methylpropoxy]-3-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 21483956
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 12849938
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-ol
CID 14750994
8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
CID 14839765
2-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 141397813

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium?
The IUPAC name of tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium (CID 90672709) is tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium.
What is the SMILES notation for tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium?
The canonical SMILES for tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium is CC(C)(C)[N+](C)(C)CC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2.
What is the InChIKey of tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium?
The InChIKey is VFFDEMMOAGDEAX-XMKPYSNPSA-N. The full InChI is InChI=1S/C19H32NO4/c1-19(2,3)20(4,5)11-14(21)12-24-18-8-6-7-13-9-16(22)17(23)10-15(13)18/h6-8,14,16-17,21-23H,9-12H2,1-5H3/q+1/t14?,16-,17+/m1/s1.
What are the key properties of tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium?
tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium has a molecular weight of 338.47 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium is sourced from PubChem (CID 90672709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).