3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium

C51H46N3O3+3 — CID 91153576

IUPAC3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccccc1.Cc1cccc2c1OC[N+](c1ccccc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2OC1
InChIInChI=1S/C20H16NO.C16H16NO.C15H14NO/c1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18;1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h1-14H,15H2;3-10H,11H2,1-2H3;2-10H,11H2,1H3/q3*+1
InChIKeyDARNYJSTLXNYGX-UHFFFAOYSA-N
MW748.95 g/mol
LogP10.99
Rot. Bonds4

About 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium

3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 91153576) has the molecular formula C51H46N3O3+3 and a molecular weight of 748.95 g/mol. Its IUPAC name is 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID91153576
Molecular FormulaC51H46N3O3+3
Molecular Weight748.95 g/mol
Exact Mass748.35
IUPAC Name3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2-c1ccccc1.Cc1cccc2c1OC[N+](c1ccccc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2OC1
InChIInChI=1S/C20H16NO.C16H16NO.C15H14NO/c1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18;1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h1-14H,15H2;3-10H,11H2,1-2H3;2-10H,11H2,1H3/q3*+1
InChIKeyDARNYJSTLXNYGX-UHFFFAOYSA-N
XLogP10.99
TPSA36.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 91153576) is 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2-c1ccccc1.Cc1cccc2c1OC[N+](c1ccccc1)=C2.Cc1ccccc1[N+]1=Cc2cccc(C)c2OC1.
What is the InChIKey of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is DARNYJSTLXNYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO.C16H16NO.C15H14NO/c1-3-8-16(9-4-1)19-13-7-10-17-14-21(15-22-20(17)19)18-11-5-2-6-12-18;1-12-6-3-4-9-15(12)17-10-14-8-5-7-13(2)16(14)18-11-17;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h1-14H,15H2;3-10H,11H2,1-2H3;2-10H,11H2,1H3/q3*+1.
What are the key properties of 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 748.95 g/mol, XLogP of 10.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diphenyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(2-methylphenyl)-2H-1,3-benzoxazin-3-ium;8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91153576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).