hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium

C25H29NO6P+ — CID 67683856

IUPAChydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium
SMILESCC(Cc1ccc([P+](=O)O)c(COc2ccccc2)c1)NCC(O)COc1ccc(O)cc1
InChIInChI=1S/C25H28NO6P/c1-18(26-15-22(28)17-32-24-10-8-21(27)9-11-24)13-19-7-12-25(33(29)30)20(14-19)16-31-23-5-3-2-4-6-23/h2-12,14,18,22,26,28H,13,15-17H2,1H3,(H-,27,29,30)/p+1
InChIKeyALUPMKJAIMTDTO-UHFFFAOYSA-O
MW470.48 g/mol
LogP3.29
Rot. Bonds12

About hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium

hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium (PubChem CID 67683856) has the molecular formula C25H29NO6P+ and a molecular weight of 470.48 g/mol. Its IUPAC name is hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium
PubChem CID67683856
Molecular FormulaC25H29NO6P+
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Namehydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium
SMILESCC(Cc1ccc([P+](=O)O)c(COc2ccccc2)c1)NCC(O)COc1ccc(O)cc1
InChIInChI=1S/C25H28NO6P/c1-18(26-15-22(28)17-32-24-10-8-21(27)9-11-24)13-19-7-12-25(33(29)30)20(14-19)16-31-23-5-3-2-4-6-23/h2-12,14,18,22,26,28H,13,15-17H2,1H3,(H-,27,29,30)/p+1
InChIKeyALUPMKJAIMTDTO-UHFFFAOYSA-O
XLogP3.29
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548644
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548634
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189

Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium?
The IUPAC name of hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium (CID 67683856) is hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium?
The canonical SMILES for hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium is CC(Cc1ccc([P+](=O)O)c(COc2ccccc2)c1)NCC(O)COc1ccc(O)cc1.
What is the InChIKey of hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium?
The InChIKey is ALUPMKJAIMTDTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28NO6P/c1-18(26-15-22(28)17-32-24-10-8-21(27)9-11-24)13-19-7-12-25(33(29)30)20(14-19)16-31-23-5-3-2-4-6-23/h2-12,14,18,22,26,28H,13,15-17H2,1H3,(H-,27,29,30)/p+1.
What are the key properties of hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium?
hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium has a molecular weight of 470.48 g/mol, XLogP of 3.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium is sourced from PubChem (CID 67683856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).