5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole

C28H32N3O2+ — CID 3665016

IUPAC5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(C[N+]3(Cc4nc(-c5cccc(C)c5)oc4C)CCCC3)c(C)o2)c1
InChIInChI=1S/C28H32N3O2/c1-19-9-7-11-23(15-19)27-29-25(21(3)32-27)17-31(13-5-6-14-31)18-26-22(4)33-28(30-26)24-12-8-10-20(2)16-24/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3/q+1
InChIKeyTYCBLMFBGDINSK-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.54
Rot. Bonds6

About 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole

5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole (PubChem CID 3665016) has the molecular formula C28H32N3O2+ and a molecular weight of 442.58 g/mol. Its IUPAC name is 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole
PubChem CID3665016
Molecular FormulaC28H32N3O2+
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(C[N+]3(Cc4nc(-c5cccc(C)c5)oc4C)CCCC3)c(C)o2)c1
InChIInChI=1S/C28H32N3O2/c1-19-9-7-11-23(15-19)27-29-25(21(3)32-27)17-31(13-5-6-14-31)18-26-22(4)33-28(30-26)24-12-8-10-20(2)16-24/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3/q+1
InChIKeyTYCBLMFBGDINSK-UHFFFAOYSA-N
XLogP6.54
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole (CID 3665016) is 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole is Cc1cccc(-c2nc(C[N+]3(Cc4nc(-c5cccc(C)c5)oc4C)CCCC3)c(C)o2)c1.
What is the InChIKey of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole?
The InChIKey is TYCBLMFBGDINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N3O2/c1-19-9-7-11-23(15-19)27-29-25(21(3)32-27)17-31(13-5-6-14-31)18-26-22(4)33-28(30-26)24-12-8-10-20(2)16-24/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3/q+1.
What are the key properties of 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole?
5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole has a molecular weight of 442.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-1-ium-1-yl]methyl]-2-(3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 3665016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).