5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane

C52H72N4O7 — CID 160578277

IUPAC5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane
SMILESCC.CC.CC.CC.CCOc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC)c(OC)c2)cn1.CCOc1ccc(C(Cc2ccncc2)c2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C22H24N2O4.C22H24N2O3.4C2H6/c1-4-28-22-8-6-18(15-23-22)19(13-16-9-11-24(25)12-10-16)17-5-7-20(26-2)21(14-17)27-3;1-4-27-22-8-6-18(15-24-22)19(13-16-9-11-23-12-10-16)17-5-7-20(25-2)21(14-17)26-3;4*1-2/h5-12,14-15,19H,4,13H2,1-3H3;5-12,14-15,19H,4,13H2,1-3H3;4*1-2H3
InChIKeyRBLASMYKVNJPDC-UHFFFAOYSA-N
MW865.17 g/mol
LogP11.88
Rot. Bonds16

About 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane

5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane (PubChem CID 160578277) has the molecular formula C52H72N4O7 and a molecular weight of 865.17 g/mol. Its IUPAC name is 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane.

Molecular Properties

Compound Name5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane
PubChem CID160578277
Molecular FormulaC52H72N4O7
Molecular Weight865.17 g/mol
Exact Mass864.54
IUPAC Name5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane
SMILESCC.CC.CC.CC.CCOc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC)c(OC)c2)cn1.CCOc1ccc(C(Cc2ccncc2)c2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C22H24N2O4.C22H24N2O3.4C2H6/c1-4-28-22-8-6-18(15-23-22)19(13-16-9-11-24(25)12-10-16)17-5-7-20(26-2)21(14-17)27-3;1-4-27-22-8-6-18(15-24-22)19(13-16-9-11-23-12-10-16)17-5-7-20(25-2)21(14-17)26-3;4*1-2/h5-12,14-15,19H,4,13H2,1-3H3;5-12,14-15,19H,4,13H2,1-3H3;4*1-2H3
InChIKeyRBLASMYKVNJPDC-UHFFFAOYSA-N
XLogP11.88
TPSA120.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.17
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane with MolForge

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Related Compounds

4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
CT 1730; GR 259653X
CID 89809670
4-[2-[3,4-Bis(difluoromethoxy)phenyl]-2-[4-[(4-fluorophenoxy)methyl]phenyl]ethyl]-1-oxidopyridin-1-ium
CID 44282725
2-(Cyclopentyloxy)-4-[alpha-(4-pyridylmethyl)benzyl]anisole
CID 9885877
4-[(S)-2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 10407016
3-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 19959348
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(4-methoxy-phenyl)-ethyl]-pyridine
CID 19959383
4-[(R)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-pyridine
CID 44282464
4-[(R)-2-(3-Benzyloxy-phenyl)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-ethyl]-pyridine
CID 44281889
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(3-methoxy-phenyl)-ethyl]-pyridine
CID 44282072
2DG4Lmg5UL
CID 44282409
4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane?
The IUPAC name of 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane (CID 160578277) is 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane.
What is the SMILES notation for 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane?
The canonical SMILES for 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane is CC.CC.CC.CC.CCOc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC)c(OC)c2)cn1.CCOc1ccc(C(Cc2ccncc2)c2ccc(OC)c(OC)c2)cn1.
What is the InChIKey of 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane?
The InChIKey is RBLASMYKVNJPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.C22H24N2O3.4C2H6/c1-4-28-22-8-6-18(15-23-22)19(13-16-9-11-24(25)12-10-16)17-5-7-20(26-2)21(14-17)27-3;1-4-27-22-8-6-18(15-24-22)19(13-16-9-11-23-12-10-16)17-5-7-20(25-2)21(14-17)26-3;4*1-2/h5-12,14-15,19H,4,13H2,1-3H3;5-12,14-15,19H,4,13H2,1-3H3;4*1-2H3.
What are the key properties of 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane?
5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane has a molecular weight of 865.17 g/mol, XLogP of 11.88, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethoxyphenyl)-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-ethoxypyridine;5-[1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethyl]-2-ethoxypyridine;ethane is sourced from PubChem (CID 160578277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).