2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide

C17H34N2O9S — CID 159307366

IUPAC2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS([NH-])(=O)=O)OC(C)(C)O[C@@H]23)O1.C[N+](C)(C)CCO
InChIInChI=1S/C12H20NO8S.C5H14NO/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-6(2,3)4-5-7/h7-9H,5-6H2,1-4H3,(H-,13,14,15);7H,4-5H2,1-3H3/q-1;+1/t7-,8-,9+,12+;/m1./s1
InChIKeyLCBXENKDSDHPEC-WGAVTJJLSA-N
MW442.53 g/mol
LogP0.38
Rot. Bonds5

About 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide

2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide (PubChem CID 159307366) has the molecular formula C17H34N2O9S and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide
PubChem CID159307366
Molecular FormulaC17H34N2O9S
Molecular Weight442.53 g/mol
Exact Mass442.20
IUPAC Name2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS([NH-])(=O)=O)OC(C)(C)O[C@@H]23)O1.C[N+](C)(C)CCO
InChIInChI=1S/C12H20NO8S.C5H14NO/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-6(2,3)4-5-7/h7-9H,5-6H2,1-4H3,(H-,13,14,15);7H,4-5H2,1-3H3/q-1;+1/t7-,8-,9+,12+;/m1./s1
InChIKeyLCBXENKDSDHPEC-WGAVTJJLSA-N
XLogP0.38
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide with MolForge

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Related Compounds

[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 58649054
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
CID 21029654
4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid
CID 10071051

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide (CID 159307366) is 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS([NH-])(=O)=O)OC(C)(C)O[C@@H]23)O1.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide?
The InChIKey is LCBXENKDSDHPEC-WGAVTJJLSA-N. The full InChI is InChI=1S/C12H20NO8S.C5H14NO/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;1-6(2,3)4-5-7/h7-9H,5-6H2,1-4H3,(H-,13,14,15);7H,4-5H2,1-3H3/q-1;+1/t7-,8-,9+,12+;/m1./s1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide?
2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide has a molecular weight of 442.53 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylazanide is sourced from PubChem (CID 159307366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).