1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate

C22H27Cl2NO9S — CID 3018957

IUPAC1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].[NH3+]C(CCOC(=O)COc1ccc(Cl)cc1)CCOC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO6.CH4O3S/c22-15-1-5-18(6-2-15)29-13-20(25)27-11-9-17(24)10-12-28-21(26)14-30-19-7-3-16(23)4-8-19;1-5(2,3)4/h1-8,17H,9-14,24H2;1H3,(H,2,3,4)
InChIKeyZOAQOBLESJWAMZ-UHFFFAOYSA-N
MW552.43 g/mol
LogP2.09
Rot. Bonds12

About 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate

1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate (PubChem CID 3018957) has the molecular formula C22H27Cl2NO9S and a molecular weight of 552.43 g/mol. Its IUPAC name is 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate.

Molecular Properties

Compound Name1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate
PubChem CID3018957
Molecular FormulaC22H27Cl2NO9S
Molecular Weight552.43 g/mol
Exact Mass551.08
IUPAC Name1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate
SMILESCS(=O)(=O)[O-].[NH3+]C(CCOC(=O)COc1ccc(Cl)cc1)CCOC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO6.CH4O3S/c22-15-1-5-18(6-2-15)29-13-20(25)27-11-9-17(24)10-12-28-21(26)14-30-19-7-3-16(23)4-8-19;1-5(2,3)4/h1-8,17H,9-14,24H2;1H3,(H,2,3,4)
InChIKeyZOAQOBLESJWAMZ-UHFFFAOYSA-N
XLogP2.09
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate with MolForge

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Related Compounds

nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
2-(4-bromophenoxy)ethyl 2-(4-chlorophenoxy)acetate
CID 2363711
3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
CID 3054630
propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
CID 4149665
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4-chlorophenoxy)acetate
CID 2521079
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
2-(4-chlorophenoxy)ethanol;methanesulfonic acid
CID 71365177
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(4-chlorophenoxy)-N-propan-2-ylacetohydrazide
CID 68818842
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 8579581
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate?
The IUPAC name of 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate (CID 3018957) is 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate.
What is the SMILES notation for 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate?
The canonical SMILES for 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate is CS(=O)(=O)[O-].[NH3+]C(CCOC(=O)COc1ccc(Cl)cc1)CCOC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate?
The InChIKey is ZOAQOBLESJWAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO6.CH4O3S/c22-15-1-5-18(6-2-15)29-13-20(25)27-11-9-17(24)10-12-28-21(26)14-30-19-7-3-16(23)4-8-19;1-5(2,3)4/h1-8,17H,9-14,24H2;1H3,(H,2,3,4).
What are the key properties of 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate?
1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate has a molecular weight of 552.43 g/mol, XLogP of 2.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate is sourced from PubChem (CID 3018957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).