O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine

C25H31N2O6+ — CID 134197967

IUPACO-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine
SMILESCOc1ccc(COc2cc(C(ON)C(C)C)[n+](O)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H31N2O6/c1-17(2)25(33-26)22-13-23(31-15-18-5-9-20(29-3)10-6-18)24(14-27(22)28)32-16-19-7-11-21(30-4)12-8-19/h5-14,17,25,28H,15-16,26H2,1-4H3/q+1
InChIKeyLFGKGVDFBQVPIV-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.97
Rot. Bonds11

About O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine

O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine (PubChem CID 134197967) has the molecular formula C25H31N2O6+ and a molecular weight of 455.53 g/mol. Its IUPAC name is O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine.

Molecular Properties

Compound NameO-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine
PubChem CID134197967
Molecular FormulaC25H31N2O6+
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC NameO-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine
SMILESCOc1ccc(COc2cc(C(ON)C(C)C)[n+](O)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H31N2O6/c1-17(2)25(33-26)22-13-23(31-15-18-5-9-20(29-3)10-6-18)24(14-27(22)28)32-16-19-7-11-21(30-4)12-8-19/h5-14,17,25,28H,15-16,26H2,1-4H3/q+1
InChIKeyLFGKGVDFBQVPIV-UHFFFAOYSA-N
XLogP3.97
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol
CID 134198011
1-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpropan-1-ol
CID 134197964
1-[3-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 115582214
1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]propan-2-amine
CID 107700785
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43504002
5-iodo-2-[(4-methoxyphenyl)methoxy]aniline
CID 66079969
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78931365
(1S)-1-[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947366
(1R)-1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78932320
1-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 62911731

Frequently Asked Questions

What is the IUPAC name of O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine?
The IUPAC name of O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine (CID 134197967) is O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine.
What is the SMILES notation for O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine?
The canonical SMILES for O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine is COc1ccc(COc2cc(C(ON)C(C)C)[n+](O)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine?
The InChIKey is LFGKGVDFBQVPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O6/c1-17(2)25(33-26)22-13-23(31-15-18-5-9-20(29-3)10-6-18)24(14-27(22)28)32-16-19-7-11-21(30-4)12-8-19/h5-14,17,25,28H,15-16,26H2,1-4H3/q+1.
What are the key properties of O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine?
O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine has a molecular weight of 455.53 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine is sourced from PubChem (CID 134197967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).