2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol

C46H58N4O10 — CID 136898282

IUPAC2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol
SMILESOc1ccc(CN2CCOCCOc3ccccc3OCCOCC2)cc1/C=N/CC/N=C/c1cc(CN2CCOCCOc3ccccc3OCCOCC2)ccc1O
InChIInChI=1S/C46H58N4O10/c51-41-11-9-37(35-49-15-19-53-23-27-57-43-5-1-2-6-44(43)58-28-24-54-20-16-49)31-39(41)33-47-13-14-48-34-40-32-38(10-12-42(40)52)36-50-17-21-55-25-29-59-45-7-3-4-8-46(45)60-30-26-56-22-18-50/h1-12,31-34,51-52H,13-30,35-36H2/b47-33+,48-34+
InChIKeyXOGMDHUEKLYCAY-YZYHKDCPSA-N
MW826.99 g/mol
LogP5.25
Rot. Bonds9

About 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol

2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol (PubChem CID 136898282) has the molecular formula C46H58N4O10 and a molecular weight of 826.99 g/mol. Its IUPAC name is 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol.

Molecular Properties

Compound Name2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol
PubChem CID136898282
Molecular FormulaC46H58N4O10
Molecular Weight826.99 g/mol
Exact Mass826.42
IUPAC Name2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol
SMILESOc1ccc(CN2CCOCCOc3ccccc3OCCOCC2)cc1/C=N/CC/N=C/c1cc(CN2CCOCCOc3ccccc3OCCOCC2)ccc1O
InChIInChI=1S/C46H58N4O10/c51-41-11-9-37(35-49-15-19-53-23-27-57-43-5-1-2-6-44(43)58-28-24-54-20-16-49)31-39(41)33-47-13-14-48-34-40-32-38(10-12-42(40)52)36-50-17-21-55-25-29-59-45-7-3-4-8-46(45)60-30-26-56-22-18-50/h1-12,31-34,51-52H,13-30,35-36H2/b47-33+,48-34+
InChIKeyXOGMDHUEKLYCAY-YZYHKDCPSA-N
XLogP5.25
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.99
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol with MolForge

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Related Compounds

2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]phenol
CID 135758569
4-chloro-2-[[2-(morpholin-4-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135818068
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
1-anthracen-1-yl-N-(2-morpholin-4-ylethyl)methanimine
CID 166769350
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137122372
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622
cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol?
The IUPAC name of 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol (CID 136898282) is 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol.
What is the SMILES notation for 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol?
The canonical SMILES for 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol is Oc1ccc(CN2CCOCCOc3ccccc3OCCOCC2)cc1/C=N/CC/N=C/c1cc(CN2CCOCCOc3ccccc3OCCOCC2)ccc1O.
What is the InChIKey of 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol?
The InChIKey is XOGMDHUEKLYCAY-YZYHKDCPSA-N. The full InChI is InChI=1S/C46H58N4O10/c51-41-11-9-37(35-49-15-19-53-23-27-57-43-5-1-2-6-44(43)58-28-24-54-20-16-49)31-39(41)33-47-13-14-48-34-40-32-38(10-12-42(40)52)36-50-17-21-55-25-29-59-45-7-3-4-8-46(45)60-30-26-56-22-18-50/h1-12,31-34,51-52H,13-30,35-36H2/b47-33+,48-34+.
What are the key properties of 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol?
2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol has a molecular weight of 826.99 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-hydroxy-5-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenyl]methylideneamino]ethyliminomethyl]-4-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-ylmethyl)phenol is sourced from PubChem (CID 136898282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).