8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium

C71H60N4O6S+4 — CID 90921593

IUPAC8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.C1=[N+](c2ccccc2)COc2c1cccc2Sc1ccccc1.CC(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.Cc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO2.C20H16NOS.C16H14NO2.C15H14NO/c2*1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18;1-12(18)15-9-5-6-13-10-17(11-19-16(13)15)14-7-3-2-4-8-14;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h2*1-14H,15H2;2-10H,11H2,1H3;2-10H,11H2,1H3/q4*+1
InChIKeyYFQAOGFHUDWESZ-UHFFFAOYSA-N
MW1097.35 g/mol
LogP15.65
Rot. Bonds9

About 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium

8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (PubChem CID 90921593) has the molecular formula C71H60N4O6S+4 and a molecular weight of 1097.35 g/mol. Its IUPAC name is 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
PubChem CID90921593
Molecular FormulaC71H60N4O6S+4
Molecular Weight1097.35 g/mol
Exact Mass1096.42
IUPAC Name8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.C1=[N+](c2ccccc2)COc2c1cccc2Sc1ccccc1.CC(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.Cc1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO2.C20H16NOS.C16H14NO2.C15H14NO/c2*1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18;1-12(18)15-9-5-6-13-10-17(11-19-16(13)15)14-7-3-2-4-8-14;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h2*1-14H,15H2;2-10H,11H2,1H3;2-10H,11H2,1H3/q4*+1
InChIKeyYFQAOGFHUDWESZ-UHFFFAOYSA-N
XLogP15.65
TPSA75.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.35
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium (CID 90921593) is 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccccc2)COc2c1cccc2Oc1ccccc1.C1=[N+](c2ccccc2)COc2c1cccc2Sc1ccccc1.CC(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.Cc1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is YFQAOGFHUDWESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C20H16NOS.C16H14NO2.C15H14NO/c2*1-3-9-17(10-4-1)21-14-16-8-7-13-19(20(16)22-15-21)23-18-11-5-2-6-12-18;1-12(18)15-9-5-6-13-10-17(11-19-16(13)15)14-7-3-2-4-8-14;1-12-6-5-7-13-10-16(11-17-15(12)13)14-8-3-2-4-9-14/h2*1-14H,15H2;2-10H,11H2,1H3;2-10H,11H2,1H3/q4*+1.
What are the key properties of 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium?
8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 1097.35 g/mol, XLogP of 15.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-phenyl-2H-1,3-benzoxazin-3-ium;8-phenoxy-3-phenyl-2H-1,3-benzoxazin-3-ium;1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)ethanone;3-phenyl-8-phenylsulfanyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 90921593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).