2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium

C29H36N2O6P+ — CID 11800590

IUPAC2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OCCN2CCN(CCO[P+](=O)O)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H35N2O6P/c1-34-27-12-8-25(9-13-27)29(24-6-4-3-5-7-24,26-10-14-28(35-2)15-11-26)36-22-20-30-16-18-31(19-17-30)21-23-37-38(32)33/h3-15H,16-23H2,1-2H3/p+1
InChIKeyPRHOVRRUHQGIFB-UHFFFAOYSA-O
MW539.59 g/mol
LogP4.30
Rot. Bonds13

About 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium

2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium (PubChem CID 11800590) has the molecular formula C29H36N2O6P+ and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium
PubChem CID11800590
Molecular FormulaC29H36N2O6P+
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OCCN2CCN(CCO[P+](=O)O)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H35N2O6P/c1-34-27-12-8-25(9-13-27)29(24-6-4-3-5-7-24,26-10-14-28(35-2)15-11-26)36-22-20-30-16-18-31(19-17-30)21-23-37-38(32)33/h3-15H,16-23H2,1-2H3/p+1
InChIKeyPRHOVRRUHQGIFB-UHFFFAOYSA-O
XLogP4.30
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyl]piperidine-3-carboxylic acid
CID 10252950
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methoxyphenoxy)propan-2-yl]oxy-hydroxy-oxophosphanium
CID 10721654
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyldisulfanyl]ethanol
CID 11408463
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 54065876
[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-(hydroxymethyl)-2-pyridinyl]methanol
CID 68665796
(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 30734616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium?
The IUPAC name of 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium (CID 11800590) is 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium is COc1ccc(C(OCCN2CCN(CCO[P+](=O)O)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium?
The InChIKey is PRHOVRRUHQGIFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N2O6P/c1-34-27-12-8-25(9-13-27)29(24-6-4-3-5-7-24,26-10-14-28(35-2)15-11-26)36-22-20-30-16-18-31(19-17-30)21-23-37-38(32)33/h3-15H,16-23H2,1-2H3/p+1.
What are the key properties of 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium?
2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium has a molecular weight of 539.59 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 11800590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).