2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol

C27H28N2O4S — CID 10005210

IUPAC2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIInChI=1S/C27H28N2O4S/c1-26(2,30)24-12-11-21(17-29(24)31)18-8-6-9-19(14-18)23-16-22(27(3,4)34(5,32)33)15-20-10-7-13-28-25(20)23/h6-17,30H,1-5H3
InChIKeyJFRDONMCKIEZHW-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.71
Rot. Bonds5

About 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol

2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol (PubChem CID 10005210) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol
PubChem CID10005210
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIInChI=1S/C27H28N2O4S/c1-26(2,30)24-12-11-21(17-29(24)31)18-8-6-9-19(14-18)23-16-22(27(3,4)34(5,32)33)15-20-10-7-13-28-25(20)23/h6-17,30H,1-5H3
InChIKeyJFRDONMCKIEZHW-UHFFFAOYSA-N
XLogP4.71
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol (CID 10005210) is 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol is CC(C)(O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-].
What is the InChIKey of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol?
The InChIKey is JFRDONMCKIEZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-26(2,30)24-12-11-21(17-29(24)31)18-8-6-9-19(14-18)23-16-22(27(3,4)34(5,32)33)15-20-10-7-13-28-25(20)23/h6-17,30H,1-5H3.
What are the key properties of 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol?
2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol has a molecular weight of 476.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]propan-2-ol is sourced from PubChem (CID 10005210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).