1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one

C19H20Cl2N3O2S+ — CID 18669443

IUPAC1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one
SMILESCC(C)[N+]1(Sc2cc(Cl)cc(Cl)c2)C=C(COc2ccncc2)N(C)C1=O
InChIInChI=1S/C19H20Cl2N3O2S/c1-13(2)24(27-18-9-14(20)8-15(21)10-18)11-16(23(3)19(24)25)12-26-17-4-6-22-7-5-17/h4-11,13H,12H2,1-3H3/q+1
InChIKeyPSLYINIVCQDAEZ-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.61
Rot. Bonds6

About 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one

1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one (PubChem CID 18669443) has the molecular formula C19H20Cl2N3O2S+ and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one
PubChem CID18669443
Molecular FormulaC19H20Cl2N3O2S+
Molecular Weight425.36 g/mol
Exact Mass424.06
IUPAC Name1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one
SMILESCC(C)[N+]1(Sc2cc(Cl)cc(Cl)c2)C=C(COc2ccncc2)N(C)C1=O
InChIInChI=1S/C19H20Cl2N3O2S/c1-13(2)24(27-18-9-14(20)8-15(21)10-18)11-16(23(3)19(24)25)12-26-17-4-6-22-7-5-17/h4-11,13H,12H2,1-3H3/q+1
InChIKeyPSLYINIVCQDAEZ-UHFFFAOYSA-N
XLogP5.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one?
The IUPAC name of 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one (CID 18669443) is 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one.
What is the SMILES notation for 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one?
The canonical SMILES for 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one is CC(C)[N+]1(Sc2cc(Cl)cc(Cl)c2)C=C(COc2ccncc2)N(C)C1=O.
What is the InChIKey of 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one?
The InChIKey is PSLYINIVCQDAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N3O2S/c1-13(2)24(27-18-9-14(20)8-15(21)10-18)11-16(23(3)19(24)25)12-26-17-4-6-22-7-5-17/h4-11,13H,12H2,1-3H3/q+1.
What are the key properties of 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one?
1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one has a molecular weight of 425.36 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-yloxymethyl)imidazol-1-ium-2-one is sourced from PubChem (CID 18669443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).