hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium

C20H24NO7+ — CID 123853344

IUPAChydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
SMILESCOc1ccc(Cc2ccccc2OC2CC(O)CC(CO[N+](=O)O)O2)cc1
InChIInChI=1S/C20H24NO7/c1-25-17-8-6-14(7-9-17)10-15-4-2-3-5-19(15)28-20-12-16(22)11-18(27-20)13-26-21(23)24/h2-9,16,18,20,22H,10-13H2,1H3,(H,23,24)/q+1
InChIKeyPEMCUULMKUANLU-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.63
Rot. Bonds8

About hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium

hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium (PubChem CID 123853344) has the molecular formula C20H24NO7+ and a molecular weight of 390.41 g/mol. Its IUPAC name is hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium.

Molecular Properties

Compound Namehydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
PubChem CID123853344
Molecular FormulaC20H24NO7+
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Namehydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
SMILESCOc1ccc(Cc2ccccc2OC2CC(O)CC(CO[N+](=O)O)O2)cc1
InChIInChI=1S/C20H24NO7/c1-25-17-8-6-14(7-9-17)10-15-4-2-3-5-19(15)28-20-12-16(22)11-18(27-20)13-26-21(23)24/h2-9,16,18,20,22H,10-13H2,1H3,(H,23,24)/q+1
InChIKeyPEMCUULMKUANLU-UHFFFAOYSA-N
XLogP2.63
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
The IUPAC name of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium (CID 123853344) is hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium.
What is the SMILES notation for hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
The canonical SMILES for hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium is COc1ccc(Cc2ccccc2OC2CC(O)CC(CO[N+](=O)O)O2)cc1.
What is the InChIKey of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
The InChIKey is PEMCUULMKUANLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO7/c1-25-17-8-6-14(7-9-17)10-15-4-2-3-5-19(15)28-20-12-16(22)11-18(27-20)13-26-21(23)24/h2-9,16,18,20,22H,10-13H2,1H3,(H,23,24)/q+1.
What are the key properties of hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium?
hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium has a molecular weight of 390.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium is sourced from PubChem (CID 123853344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).