2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium

C34H42N2O4S2+2 — CID 3055977

IUPAC2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESCC(=O)SCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCSC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C34H42N2O4S2/c1-25(37)41-21-19-35(3,4)23-33(39)31-15-11-29(12-16-31)27-7-9-28(10-8-27)30-13-17-32(18-14-30)34(40)24-36(5,6)20-22-42-26(2)38/h7-18H,19-24H2,1-6H3/q+2
InChIKeyDMSQAVIZCYKAJF-UHFFFAOYSA-N
MW606.85 g/mol
LogP6.10
Rot. Bonds14

About 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium

2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (PubChem CID 3055977) has the molecular formula C34H42N2O4S2+2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
PubChem CID3055977
Molecular FormulaC34H42N2O4S2+2
Molecular Weight606.85 g/mol
Exact Mass606.26
IUPAC Name2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
SMILESCC(=O)SCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCSC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C34H42N2O4S2/c1-25(37)41-21-19-35(3,4)23-33(39)31-15-11-29(12-16-31)27-7-9-28(10-8-27)30-13-17-32(18-14-30)34(40)24-36(5,6)20-22-42-26(2)38/h7-18H,19-24H2,1-6H3/q+2
InChIKeyDMSQAVIZCYKAJF-UHFFFAOYSA-N
XLogP6.10
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
CID 3055970
2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3055969
triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
CID 90476113
1,3-dioxan-2-ylmethyl-[2-[4-[4-[2-[1,3-dioxan-2-ylmethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3078972
S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
CID 143157844
[2-[4-[4-(2-dimethylsulfonioacetyl)phenyl]phenyl]-2-oxoethyl]-dimethylsulfanium
CID 3251030
triethyl-[2-(4-fluorophenyl)-2-oxoethyl]azanium
CID 19862916
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
trimethyl(phenacyl)azanium chloride
CID 10443212
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
CID 169457881

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium (CID 3055977) is 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is CC(=O)SCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCSC(C)=O)cc3)cc2)cc1.
What is the InChIKey of 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
The InChIKey is DMSQAVIZCYKAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4S2/c1-25(37)41-21-19-35(3,4)23-33(39)31-15-11-29(12-16-31)27-7-9-28(10-8-27)30-13-17-32(18-14-30)34(40)24-36(5,6)20-22-42-26(2)38/h7-18H,19-24H2,1-6H3/q+2.
What are the key properties of 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium?
2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium has a molecular weight of 606.85 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 3055977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).