1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide

C21H21BrF2N2O2S — CID 12005513

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1OC.[Br-]
InChIInChI=1S/C21H21F2N2O2S.BrH/c1-26-18-10-5-14(12-19(18)27-2)17-13-25(20-4-3-11-24(17)20)15-6-8-16(9-7-15)28-21(22)23;/h5-10,12-13,21H,3-4,11H2,1-2H3;1H/q+1;/p-1
InChIKeyJAGJHBXYDBODOM-UHFFFAOYSA-M
MW483.38 g/mol
LogP1.71
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 12005513) has the molecular formula C21H21BrF2N2O2S and a molecular weight of 483.38 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID12005513
Molecular FormulaC21H21BrF2N2O2S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1OC.[Br-]
InChIInChI=1S/C21H21F2N2O2S.BrH/c1-26-18-10-5-14(12-19(18)27-2)17-13-25(20-4-3-11-24(17)20)15-6-8-16(9-7-15)28-21(22)23;/h5-10,12-13,21H,3-4,11H2,1-2H3;1H/q+1;/p-1
InChIKeyJAGJHBXYDBODOM-UHFFFAOYSA-M
XLogP1.71
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 12005513) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is COc1ccc(-c2cn(-c3ccc(SC(F)F)cc3)c3[n+]2CCC3)cc1OC.[Br-].
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is JAGJHBXYDBODOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F2N2O2S.BrH/c1-26-18-10-5-14(12-19(18)27-2)17-13-25(20-4-3-11-24(17)20)15-6-8-16(9-7-15)28-21(22)23;/h5-10,12-13,21H,3-4,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 483.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 12005513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).