2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol

C28H30N2O2 — CID 22350058

IUPAC2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol
SMILESCC(C)c1cc(-c2cccc(CC(c3cc[n+]([O-])cc3)C(C)(C)O)c2)c2ncccc2c1
InChIInChI=1S/C28H30N2O2/c1-19(2)24-17-23-9-6-12-29-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-30(32)14-11-21/h5-15,17-19,26,31H,16H2,1-4H3
InChIKeyAXCRMUXYGSQLGD-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.76
Rot. Bonds6

About 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol

2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol (PubChem CID 22350058) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol.

Molecular Properties

Compound Name2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol
PubChem CID22350058
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol
SMILESCC(C)c1cc(-c2cccc(CC(c3cc[n+]([O-])cc3)C(C)(C)O)c2)c2ncccc2c1
InChIInChI=1S/C28H30N2O2/c1-19(2)24-17-23-9-6-12-29-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-30(32)14-11-21/h5-15,17-19,26,31H,16H2,1-4H3
InChIKeyAXCRMUXYGSQLGD-UHFFFAOYSA-N
XLogP5.76
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol?
The IUPAC name of 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol (CID 22350058) is 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol.
What is the SMILES notation for 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol?
The canonical SMILES for 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol is CC(C)c1cc(-c2cccc(CC(c3cc[n+]([O-])cc3)C(C)(C)O)c2)c2ncccc2c1.
What is the InChIKey of 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol?
The InChIKey is AXCRMUXYGSQLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-19(2)24-17-23-9-6-12-29-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-30(32)14-11-21/h5-15,17-19,26,31H,16H2,1-4H3.
What are the key properties of 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol?
2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol has a molecular weight of 426.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-oxidopyridin-1-ium-4-yl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]butan-2-ol is sourced from PubChem (CID 22350058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).