2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate

C18H18ClNO5 — CID 15945780

IUPAC2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H18NO.ClHO4/c1-13-4-8-15(9-5-13)17-12-18(20-19(17)3)16-10-6-14(2)7-11-16;2-1(3,4)5/h4-12H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFBESDADCNRFVAC-UHFFFAOYSA-M
MW363.80 g/mol
LogP-0.70
Rot. Bonds2

About 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate

2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate (PubChem CID 15945780) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate.

Molecular Properties

Compound Name2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate
PubChem CID15945780
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H18NO.ClHO4/c1-13-4-8-15(9-5-13)17-12-18(20-19(17)3)16-10-6-14(2)7-11-16;2-1(3,4)5/h4-12H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFBESDADCNRFVAC-UHFFFAOYSA-M
XLogP-0.70
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate?
The IUPAC name of 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate (CID 15945780) is 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate.
What is the SMILES notation for 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate?
The canonical SMILES for 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate is Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate?
The InChIKey is FBESDADCNRFVAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NO.ClHO4/c1-13-4-8-15(9-5-13)17-12-18(20-19(17)3)16-10-6-14(2)7-11-16;2-1(3,4)5/h4-12H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate?
2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate has a molecular weight of 363.80 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-bis(4-methylphenyl)-1,2-oxazol-2-ium perchlorate is sourced from PubChem (CID 15945780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).