6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium

C25H26NO+ — CID 20783534

IUPAC6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESCc1ccc([N+]2=Cc3cc(C)cc(C(C)(C)c4ccccc4)c3OC2)cc1
InChIInChI=1S/C25H26NO/c1-18-10-12-22(13-11-18)26-16-20-14-19(2)15-23(24(20)27-17-26)25(3,4)21-8-6-5-7-9-21/h5-16H,17H2,1-4H3/q+1
InChIKeyGCAJPERGWFXRRJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.74
Rot. Bonds3

About 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium

6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium (PubChem CID 20783534) has the molecular formula C25H26NO+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
PubChem CID20783534
Molecular FormulaC25H26NO+
Molecular Weight356.49 g/mol
Exact Mass356.20
IUPAC Name6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium
SMILESCc1ccc([N+]2=Cc3cc(C)cc(C(C)(C)c4ccccc4)c3OC2)cc1
InChIInChI=1S/C25H26NO/c1-18-10-12-22(13-11-18)26-16-20-14-19(2)15-23(24(20)27-17-26)25(3,4)21-8-6-5-7-9-21/h5-16H,17H2,1-4H3/q+1
InChIKeyGCAJPERGWFXRRJ-UHFFFAOYSA-N
XLogP5.74
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 348623
CID 348623
CID 108329
CID 108329
CID 3747032
CID 3747032
CID 4526920
CID 4526920
CID 134154820
CID 134154820
CID 141218
CID 141218
CID 628676
CID 628676
CID 54315
CID 54315
CID 54320
CID 54320
CID 45104901
CID 45104901
CID 257446
CID 257446
CID 2731901
CID 2731901

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium (CID 20783534) is 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium is Cc1ccc([N+]2=Cc3cc(C)cc(C(C)(C)c4ccccc4)c3OC2)cc1.
What is the InChIKey of 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
The InChIKey is GCAJPERGWFXRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO/c1-18-10-12-22(13-11-18)26-16-20-14-19(2)15-23(24(20)27-17-26)25(3,4)21-8-6-5-7-9-21/h5-16H,17H2,1-4H3/q+1.
What are the key properties of 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium?
6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium has a molecular weight of 356.49 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylphenyl)-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).