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

C56H71NO5 — CID 90886030

IUPACN-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H40O5.C14H13N.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;3*1-2/h3-22,32-36H,2,23-27H2,1H3;1-11H,12H2;3*1-2H3/b;15-11+;;;/t32?,33-,34+,35-,36-;;;;/m1..../s1
InChIKeyZFVOKZJDCANTDF-PVQGODIGSA-N
MW838.19 g/mol
LogP13.52
Rot. Bonds17

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

N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 90886030) has the molecular formula C56H71NO5 and a molecular weight of 838.19 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.

Molecular Properties

Compound NameN-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID90886030
Molecular FormulaC56H71NO5
Molecular Weight838.19 g/mol
Exact Mass837.53
IUPAC NameN-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H40O5.C14H13N.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;3*1-2/h3-22,32-36H,2,23-27H2,1H3;1-11H,12H2;3*1-2H3/b;15-11+;;;/t32?,33-,34+,35-,36-;;;;/m1..../s1
InChIKeyZFVOKZJDCANTDF-PVQGODIGSA-N
XLogP13.52
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.19
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
CID 11845538
(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
CID 101178042
N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide
CID 134843171
N-[(2S)-1-hexadecoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-3-yn-2-yl]-1,1-diphenylmethanimine
CID 57574608
2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
CID 73124032
N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid
CID 90940896
2-[2-[[4-[[[3-[[(2E,4E)-2-ethenyl-5-(18,21,24-trioxa-3,11-diazatetracyclo[25.2.2.213,16.15,9]tetratriaconta-1(30),3,5(34),6,8,10,13,15,27(31),28,32-undecaen-25-yl)hexa-2,4-dienyl]iminomethyl]phenyl]methylideneamino]methyl]phenyl]methoxy]ethoxy]ethanol
CID 117715680
N-benzyl-1-[(3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 2753975
N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 3646266
N-benzyl-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 7173268
N-benzyl-1-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 7173269
2-phenyl-4-[(E)-2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethenyl]-4,5-dihydro-1,3-oxazole
CID 10628446

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?
The IUPAC name of N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 90886030) is N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
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?
The canonical SMILES for N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is ZFVOKZJDCANTDF-PVQGODIGSA-N. The full InChI is InChI=1S/C36H40O5.C14H13N.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;3*1-2/h3-22,32-36H,2,23-27H2,1H3;1-11H,12H2;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?
N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 838.19 g/mol, XLogP of 13.52, 17 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90886030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).