[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride

C29H34ClNO7 — CID 11800672

IUPAC[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride
SMILESCOc1ccc(C(=O)C[N+](C)(Cc2ccc(OC)c(OC)c2)C(=O)Cc2ccc(OC)c(OC)c2)cc1.[Cl-]
InChIInChI=1S/C29H34NO7.ClH/c1-30(18-21-8-14-26(35-4)28(16-21)37-6,19-24(31)22-9-11-23(33-2)12-10-22)29(32)17-20-7-13-25(34-3)27(15-20)36-5;/h7-16H,17-19H2,1-6H3;1H/q+1;/p-1
InChIKeyFUYNSHHDULCHRL-UHFFFAOYSA-M
MW544.04 g/mol
LogP1.33
Rot. Bonds12

About [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride

[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride (PubChem CID 11800672) has the molecular formula C29H34ClNO7 and a molecular weight of 544.04 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride
PubChem CID11800672
Molecular FormulaC29H34ClNO7
Molecular Weight544.04 g/mol
Exact Mass543.20
IUPAC Name[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride
SMILESCOc1ccc(C(=O)C[N+](C)(Cc2ccc(OC)c(OC)c2)C(=O)Cc2ccc(OC)c(OC)c2)cc1.[Cl-]
InChIInChI=1S/C29H34NO7.ClH/c1-30(18-21-8-14-26(35-4)28(16-21)37-6,19-24(31)22-9-11-23(33-2)12-10-22)29(32)17-20-7-13-25(34-3)27(15-20)36-5;/h7-16H,17-19H2,1-6H3;1H/q+1;/p-1
InChIKeyFUYNSHHDULCHRL-UHFFFAOYSA-M
XLogP1.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968901
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
1-(3,4-dimethoxyphenyl)-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 10449310
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
(7-methoxynaphthalen-2-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 27846226
CID 89042116
CID 89042116
2-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)ethanone
CID 60919062
2-[(2R)-1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 70676957
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
(3,4-dimethoxyphenyl)methyl-dimethyl-(3-sulfopropyl)azanium
CID 164708028
2-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylethanone
CID 54971414
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride?
The IUPAC name of [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride (CID 11800672) is [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride is COc1ccc(C(=O)C[N+](C)(Cc2ccc(OC)c(OC)c2)C(=O)Cc2ccc(OC)c(OC)c2)cc1.[Cl-].
What is the InChIKey of [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride?
The InChIKey is FUYNSHHDULCHRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H34NO7.ClH/c1-30(18-21-8-14-26(35-4)28(16-21)37-6,19-24(31)22-9-11-23(33-2)12-10-22)29(32)17-20-7-13-25(34-3)27(15-20)36-5;/h7-16H,17-19H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride?
[2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride has a molecular weight of 544.04 g/mol, XLogP of 1.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)acetyl]-[(3,4-dimethoxyphenyl)methyl]-[2-(4-methoxyphenyl)-2-oxoethyl]-methylazanium chloride is sourced from PubChem (CID 11800672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).