cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium

C25H35NO7P+ — CID 67683770

IUPACcyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium
SMILESO=[P+](OCOc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1)C1CCCCC1
InChIInChI=1S/C25H34NO7P/c27-16-20-14-23(10-11-25(20)29)31-17-21(28)15-26-13-12-19-6-8-22(9-7-19)32-18-33-34(30)24-4-2-1-3-5-24/h6-11,14,21,24,26-28H,1-5,12-13,15-18H2/p+1
InChIKeyWXOVZTYHTQELBA-UHFFFAOYSA-O
MW492.53 g/mol
LogP3.88
Rot. Bonds14

About cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium

cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium (PubChem CID 67683770) has the molecular formula C25H35NO7P+ and a molecular weight of 492.53 g/mol. Its IUPAC name is cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium.

Molecular Properties

Compound Namecyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium
PubChem CID67683770
Molecular FormulaC25H35NO7P+
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Namecyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium
SMILESO=[P+](OCOc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1)C1CCCCC1
InChIInChI=1S/C25H34NO7P/c27-16-20-14-23(10-11-25(20)29)31-17-21(28)15-26-13-12-19-6-8-22(9-7-19)32-18-33-34(30)24-4-2-1-3-5-24/h6-11,14,21,24,26-28H,1-5,12-13,15-18H2/p+1
InChIKeyWXOVZTYHTQELBA-UHFFFAOYSA-O
XLogP3.88
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium with MolForge

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Related Compounds

4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
CID 54439100
[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
CID 67683624
hydroxy-[1-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl]cyclohexyl]-oxophosphanium
CID 19690890
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 91460621
2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2R)-1-naphthalen-2-yloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2478160
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10196519
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
CID 24854098

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium?
The IUPAC name of cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium (CID 67683770) is cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium.
What is the SMILES notation for cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium?
The canonical SMILES for cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium is O=[P+](OCOc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium?
The InChIKey is WXOVZTYHTQELBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34NO7P/c27-16-20-14-23(10-11-25(20)29)31-17-21(28)15-26-13-12-19-6-8-22(9-7-19)32-18-33-34(30)24-4-2-1-3-5-24/h6-11,14,21,24,26-28H,1-5,12-13,15-18H2/p+1.
What are the key properties of cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium?
cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium has a molecular weight of 492.53 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium is sourced from PubChem (CID 67683770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).