1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol

C25H30NO6+ — CID 134198011

IUPAC1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol
SMILESCOc1ccc(COc2cc(C(O)C(C)C)[n+](O)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H30NO6/c1-17(2)25(27)22-13-23(31-15-18-5-9-20(29-3)10-6-18)24(14-26(22)28)32-16-19-7-11-21(30-4)12-8-19/h5-14,17,25,27-28H,15-16H2,1-4H3/q+1
InChIKeyDYVNWWZLZDNPKA-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.08
Rot. Bonds10

About 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol

1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol (PubChem CID 134198011) has the molecular formula C25H30NO6+ and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol
PubChem CID134198011
Molecular FormulaC25H30NO6+
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol
SMILESCOc1ccc(COc2cc(C(O)C(C)C)[n+](O)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H30NO6/c1-17(2)25(27)22-13-23(31-15-18-5-9-20(29-3)10-6-18)24(14-26(22)28)32-16-19-7-11-21(30-4)12-8-19/h5-14,17,25,27-28H,15-16H2,1-4H3/q+1
InChIKeyDYVNWWZLZDNPKA-UHFFFAOYSA-N
XLogP4.08
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-[1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropyl]hydroxylamine
CID 134197967
1-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpropan-1-ol
CID 134197964
methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
CID 139364643
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78931365
1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43504002
1-[3-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 115582214
(1R)-1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78932320
1-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-propan-2-yloxyethanol
CID 134198004
1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]propan-2-amine
CID 107700785
(1R)-1-[2-fluoro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 107720145
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
(1S)-1-[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947366

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol (CID 134198011) is 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol is COc1ccc(COc2cc(C(O)C(C)C)[n+](O)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol?
The InChIKey is DYVNWWZLZDNPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO6/c1-17(2)25(27)22-13-23(31-15-18-5-9-20(29-3)10-6-18)24(14-26(22)28)32-16-19-7-11-21(30-4)12-8-19/h5-14,17,25,27-28H,15-16H2,1-4H3/q+1.
What are the key properties of 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol?
1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol has a molecular weight of 440.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-4,5-bis[(4-methoxyphenyl)methoxy]pyridin-1-ium-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 134198011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).