dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane

C46H64N4O19S2 — CID 159842012

IUPACdimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane
SMILESC1CCOC1.COS(=O)(=O)OC.COS(=O)(=O)[O-].C[N+]1(CCOc2cc(OCc3ccccc3)ccc2[N+](=O)[O-])CCOCC1.O=[N+]([O-])c1ccc(OCc2ccccc2)cc1OCCN1CCOCC1
InChIInChI=1S/C20H25N2O5.C19H22N2O5.C4H8O.C2H6O4S.CH4O4S/c1-22(9-12-25-13-10-22)11-14-26-20-15-18(7-8-19(20)21(23)24)27-16-17-5-3-2-4-6-17;22-21(23)18-7-6-17(26-15-16-4-2-1-3-5-16)14-19(18)25-13-10-20-8-11-24-12-9-20;1-2-4-5-3-1;1-5-7(3,4)6-2;1-5-6(2,3)4/h2-8,15H,9-14,16H2,1H3;1-7,14H,8-13,15H2;1-4H2;1-2H3;1H3,(H,2,3,4)/q+1;;;;/p-1
InChIKeyNOUKJNBHDSHKJB-UHFFFAOYSA-M
MW1041.16 g/mol
LogP5.33
Rot. Bonds19

About dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane

dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane (PubChem CID 159842012) has the molecular formula C46H64N4O19S2 and a molecular weight of 1041.16 g/mol. Its IUPAC name is dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane.

Molecular Properties

Compound Namedimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane
PubChem CID159842012
Molecular FormulaC46H64N4O19S2
Molecular Weight1041.16 g/mol
Exact Mass1040.36
IUPAC Namedimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane
SMILESC1CCOC1.COS(=O)(=O)OC.COS(=O)(=O)[O-].C[N+]1(CCOc2cc(OCc3ccccc3)ccc2[N+](=O)[O-])CCOCC1.O=[N+]([O-])c1ccc(OCc2ccccc2)cc1OCCN1CCOCC1
InChIInChI=1S/C20H25N2O5.C19H22N2O5.C4H8O.C2H6O4S.CH4O4S/c1-22(9-12-25-13-10-22)11-14-26-20-15-18(7-8-19(20)21(23)24)27-16-17-5-3-2-4-6-17;22-21(23)18-7-6-17(26-15-16-4-2-1-3-5-16)14-19(18)25-13-10-20-8-11-24-12-9-20;1-2-4-5-3-1;1-5-7(3,4)6-2;1-5-6(2,3)4/h2-8,15H,9-14,16H2,1H3;1-7,14H,8-13,15H2;1-4H2;1-2H3;1H3,(H,2,3,4)/q+1;;;;/p-1
InChIKeyNOUKJNBHDSHKJB-UHFFFAOYSA-M
XLogP5.33
TPSA273.16 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.16
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane with MolForge

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Related Compounds

1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912
4-[2-[2,4-bis(phenylmethoxy)phenoxy]ethyl]morpholine
CID 130178723
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]-4-nitroaniline;methyl sulfate
CID 118107831
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
4-[(4-methylphenyl)methyl]-1-[2-(3-nitro-4-phenylmethoxyphenoxy)ethyl]piperidine
CID 23294405
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
(3E)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one
CID 118734146
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
5-[4-(2-morpholin-4-ylethoxy)phenyl]-3-[(3-nitrophenyl)methoxy]pyridin-2-amine
CID 21111304
4-[3-[2,5-bis(phenylmethoxy)phenyl]propyl]morpholine
CID 170870322
2-[3,4-bis(phenylmethoxy)phenyl]-3-methoxy-5-(2-morpholin-4-ylethoxy)-7-phenylmethoxychromen-4-one
CID 142688378
6-N-[4-(2-morpholin-4-ylethoxy)-2-nitrophenyl]-2-N-phenylpyridine-2,6-diamine
CID 174054297

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane?
The IUPAC name of dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane (CID 159842012) is dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane.
What is the SMILES notation for dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane?
The canonical SMILES for dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane is C1CCOC1.COS(=O)(=O)OC.COS(=O)(=O)[O-].C[N+]1(CCOc2cc(OCc3ccccc3)ccc2[N+](=O)[O-])CCOCC1.O=[N+]([O-])c1ccc(OCc2ccccc2)cc1OCCN1CCOCC1.
What is the InChIKey of dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane?
The InChIKey is NOUKJNBHDSHKJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2O5.C19H22N2O5.C4H8O.C2H6O4S.CH4O4S/c1-22(9-12-25-13-10-22)11-14-26-20-15-18(7-8-19(20)21(23)24)27-16-17-5-3-2-4-6-17;22-21(23)18-7-6-17(26-15-16-4-2-1-3-5-16)14-19(18)25-13-10-20-8-11-24-12-9-20;1-2-4-5-3-1;1-5-7(3,4)6-2;1-5-6(2,3)4/h2-8,15H,9-14,16H2,1H3;1-7,14H,8-13,15H2;1-4H2;1-2H3;1H3,(H,2,3,4)/q+1;;;;/p-1.
What are the key properties of dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane?
dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane has a molecular weight of 1041.16 g/mol, XLogP of 5.33, 19 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane is sourced from PubChem (CID 159842012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).