3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid

C22H32Cl2N3O4S+ — CID 87937162

IUPAC3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid
SMILESCC(C(=O)NCCC[N+](C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl.CS(=O)(=O)O
InChIInChI=1S/C21H27Cl2N3O.CH4O3S/c1-15(21(27)24-13-8-14-26(2,3)4)16-9-5-6-12-19(16)25-20-17(22)10-7-11-18(20)23;1-5(2,3)4/h5-7,9-12,15,25H,8,13-14H2,1-4H3;1H3,(H,2,3,4)/p+1
InChIKeyDCHZLHDQGXJAAP-UHFFFAOYSA-O
MW505.49 g/mol
LogP4.56
Rot. Bonds8

About 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid

3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid (PubChem CID 87937162) has the molecular formula C22H32Cl2N3O4S+ and a molecular weight of 505.49 g/mol. Its IUPAC name is 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid.

Molecular Properties

Compound Name3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid
PubChem CID87937162
Molecular FormulaC22H32Cl2N3O4S+
Molecular Weight505.49 g/mol
Exact Mass504.15
IUPAC Name3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid
SMILESCC(C(=O)NCCC[N+](C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl.CS(=O)(=O)O
InChIInChI=1S/C21H27Cl2N3O.CH4O3S/c1-15(21(27)24-13-8-14-26(2,3)4)16-9-5-6-12-19(16)25-20-17(22)10-7-11-18(20)23;1-5(2,3)4/h5-7,9-12,15,25H,8,13-14H2,1-4H3;1H3,(H,2,3,4)/p+1
InChIKeyDCHZLHDQGXJAAP-UHFFFAOYSA-O
XLogP4.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-(2,6-dichloroanilino)phenyl]-N-[1-(dimethylamino)propyl]propanamide
CID 174469725
sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate
CID 23672276
CID 158403524
CID 158403524
2-[2-(2,6-dichloroanilino)phenyl]-N-phenylbutanamide
CID 57216505
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
CID 15917937
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
(2R)-2-(2,6-dichlorophenyl)-N-(2-sulfamoylethyl)propanamide
CID 95282761
2-[2-(2,6-dichloroanilino)phenyl]-N-(2-ethoxyethyl)acetamide
CID 126576343

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid?
The IUPAC name of 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid (CID 87937162) is 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid.
What is the SMILES notation for 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid?
The canonical SMILES for 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid is CC(C(=O)NCCC[N+](C)(C)C)c1ccccc1Nc1c(Cl)cccc1Cl.CS(=O)(=O)O.
What is the InChIKey of 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid?
The InChIKey is DCHZLHDQGXJAAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27Cl2N3O.CH4O3S/c1-15(21(27)24-13-8-14-26(2,3)4)16-9-5-6-12-19(16)25-20-17(22)10-7-11-18(20)23;1-5(2,3)4/h5-7,9-12,15,25H,8,13-14H2,1-4H3;1H3,(H,2,3,4)/p+1.
What are the key properties of 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid?
3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid has a molecular weight of 505.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;methanesulfonic acid is sourced from PubChem (CID 87937162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).