3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium

C31H30N2O4S+2 — CID 91148538

IUPAC3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCC1=[N+](c2ccccc2)COc2c(C)cccc21.Cc1cccc2c1OC[N+](S(=O)(=O)c1ccccc1)=C2
InChIInChI=1S/C16H16NO.C15H14NO3S/c1-12-7-6-10-15-13(2)17(11-18-16(12)15)14-8-4-3-5-9-14;1-12-6-5-7-13-10-16(11-19-15(12)13)20(17,18)14-8-3-2-4-9-14/h3-10H,11H2,1-2H3;2-10H,11H2,1H3/q2*+1
InChIKeyXLXWOZMMAOZLNI-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.66
Rot. Bonds3

About 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium

3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 91148538) has the molecular formula C31H30N2O4S+2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID91148538
Molecular FormulaC31H30N2O4S+2
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Name3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCC1=[N+](c2ccccc2)COc2c(C)cccc21.Cc1cccc2c1OC[N+](S(=O)(=O)c1ccccc1)=C2
InChIInChI=1S/C16H16NO.C15H14NO3S/c1-12-7-6-10-15-13(2)17(11-18-16(12)15)14-8-4-3-5-9-14;1-12-6-5-7-13-10-16(11-19-15(12)13)20(17,18)14-8-3-2-4-9-14/h3-10H,11H2,1-2H3;2-10H,11H2,1H3/q2*+1
InChIKeyXLXWOZMMAOZLNI-UHFFFAOYSA-N
XLogP5.66
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 91148538) is 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium is CC1=[N+](c2ccccc2)COc2c(C)cccc21.Cc1cccc2c1OC[N+](S(=O)(=O)c1ccccc1)=C2.
What is the InChIKey of 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is XLXWOZMMAOZLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO.C15H14NO3S/c1-12-7-6-10-15-13(2)17(11-18-16(12)15)14-8-4-3-5-9-14;1-12-6-5-7-13-10-16(11-19-15(12)13)20(17,18)14-8-3-2-4-9-14/h3-10H,11H2,1-2H3;2-10H,11H2,1H3/q2*+1.
What are the key properties of 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 526.66 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-methyl-2H-1,3-benzoxazin-3-ium;4,8-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91148538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).