N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid

C63H79NO8S — CID 90940896

IUPACN-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid
SMILESC(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C36H40O5.C14H13N.C7H8O3S.3C2H6/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10;3*1-2/h3-22,32-36H,2,23-27H2,1H3;1-11H,12H2;2-5H,1H3,(H,8,9,10);3*1-2H3/b;15-11+;;;;/t32?,33-,34+,35-,36-;;;;;/m1...../s1
InChIKeyIIZAGUWUKXEYDP-PZEYVJFNSA-N
MW1010.39 g/mol
LogP14.76
Rot. Bonds18

About N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid

N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid (PubChem CID 90940896) has the molecular formula C63H79NO8S and a molecular weight of 1010.39 g/mol. Its IUPAC name is N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid
PubChem CID90940896
Molecular FormulaC63H79NO8S
Molecular Weight1010.39 g/mol
Exact Mass1009.55
IUPAC NameN-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid
SMILESC(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C36H40O5.C14H13N.C7H8O3S.3C2H6/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10;3*1-2/h3-22,32-36H,2,23-27H2,1H3;1-11H,12H2;2-5H,1H3,(H,8,9,10);3*1-2H3/b;15-11+;;;;/t32?,33-,34+,35-,36-;;;;;/m1...../s1
InChIKeyIIZAGUWUKXEYDP-PZEYVJFNSA-N
XLogP14.76
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.39
LogP ≤ 514.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 70994926
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
N-[diphenyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-lambda5-phosphanylidene]-4-methylbenzenesulfonamide
CID 14680192
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propylsulfonyloxane
CID 101169405
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride
CID 160873553
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
N-[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 102217218
1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 11400131
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid?
The IUPAC name of N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid (CID 90940896) is N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid?
The canonical SMILES for N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid is C(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid?
The InChIKey is IIZAGUWUKXEYDP-PZEYVJFNSA-N. The full InChI is InChI=1S/C36H40O5.C14H13N.C7H8O3S.3C2H6/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10;3*1-2/h3-22,32-36H,2,23-27H2,1H3;1-11H,12H2;2-5H,1H3,(H,8,9,10);3*1-2H3/b;15-11+;;;;/t32?,33-,34+,35-,36-;;;;;/m1...../s1.
What are the key properties of N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid?
N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid has a molecular weight of 1010.39 g/mol, XLogP of 14.76, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 90940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).