[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium

C31H41N2O6+ — CID 177234312

IUPAC[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESCOc1ccc(C(OC(CO)CNC(=O)CC(O)C[N+](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N2O6/c1-33(2,3)21-26(35)19-30(36)32-20-29(22-34)39-31(23-9-7-6-8-10-23,24-11-15-27(37-4)16-12-24)25-13-17-28(38-5)18-14-25/h6-18,26,29,34-35H,19-22H2,1-5H3/p+1
InChIKeyQMNDXFDXEURNAS-UHFFFAOYSA-O
MW537.68 g/mol
LogP2.95
Rot. Bonds14

About [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium

[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium (PubChem CID 177234312) has the molecular formula C31H41N2O6+ and a molecular weight of 537.68 g/mol. Its IUPAC name is [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
PubChem CID177234312
Molecular FormulaC31H41N2O6+
Molecular Weight537.68 g/mol
Exact Mass537.30
IUPAC Name[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESCOc1ccc(C(OC(CO)CNC(=O)CC(O)C[N+](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H40N2O6/c1-33(2,3)21-26(35)19-30(36)32-20-29(22-34)39-31(23-9-7-6-8-10-23,24-11-15-27(37-4)16-12-24)25-13-17-28(38-5)18-14-25/h6-18,26,29,34-35H,19-22H2,1-5H3/p+1
InChIKeyQMNDXFDXEURNAS-UHFFFAOYSA-O
XLogP2.95
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
CID 66776928
2-trityloxypropane-1,3-diol
CID 174565269
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
N-(2,3-dihydroxypropyl)-2-(4-methoxyphenyl)acetamide
CID 66177096
CID 177315687
CID 177315687
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methyl-4-phenylpentanamide
CID 109380164
N-[2-(4-methoxyphenyl)sulfonyl-2-phenylethyl]-3-methylbutanamide
CID 110315082
[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-methylphosphanyl]oxypropyl] acetate
CID 59114106

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium (CID 177234312) is [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium is COc1ccc(C(OC(CO)CNC(=O)CC(O)C[N+](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
The InChIKey is QMNDXFDXEURNAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N2O6/c1-33(2,3)21-26(35)19-30(36)32-20-29(22-34)39-31(23-9-7-6-8-10-23,24-11-15-27(37-4)16-12-24)25-13-17-28(38-5)18-14-25/h6-18,26,29,34-35H,19-22H2,1-5H3/p+1.
What are the key properties of [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium?
[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium has a molecular weight of 537.68 g/mol, XLogP of 2.95, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 177234312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).