2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium

C34H36N2O5S+2 — CID 91583195

IUPAC2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(C)cc([N+]2=Cc3cccc(C)c3OC2)c1.Cc1cccc2c1OC[N+](c1cc(C)c(S(=O)(=O)O)c(C)c1)=C2
InChIInChI=1S/C17H17NO4S.C17H18NO/c1-11-5-4-6-14-9-18(10-22-16(11)14)15-7-12(2)17(13(3)8-15)23(19,20)21;1-12-7-13(2)9-16(8-12)18-10-15-6-4-5-14(3)17(15)19-11-18/h4-9H,10H2,1-3H3;4-10H,11H2,1-3H3/q;+1/p+1
InChIKeyAVEFKRKNIQMNBE-UHFFFAOYSA-O
MW584.74 g/mol
LogP6.70
Rot. Bonds3

About 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium

2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (PubChem CID 91583195) has the molecular formula C34H36N2O5S+2 and a molecular weight of 584.74 g/mol. Its IUPAC name is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
PubChem CID91583195
Molecular FormulaC34H36N2O5S+2
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
SMILESCc1cc(C)cc([N+]2=Cc3cccc(C)c3OC2)c1.Cc1cccc2c1OC[N+](c1cc(C)c(S(=O)(=O)O)c(C)c1)=C2
InChIInChI=1S/C17H17NO4S.C17H18NO/c1-11-5-4-6-14-9-18(10-22-16(11)14)15-7-12(2)17(13(3)8-15)23(19,20)21;1-12-7-13(2)9-16(8-12)18-10-15-6-4-5-14(3)17(15)19-11-18/h4-9H,10H2,1-3H3;4-10H,11H2,1-3H3/q;+1/p+1
InChIKeyAVEFKRKNIQMNBE-UHFFFAOYSA-O
XLogP6.70
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium (CID 91583195) is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is Cc1cc(C)cc([N+]2=Cc3cccc(C)c3OC2)c1.Cc1cccc2c1OC[N+](c1cc(C)c(S(=O)(=O)O)c(C)c1)=C2.
What is the InChIKey of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is AVEFKRKNIQMNBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17NO4S.C17H18NO/c1-11-5-4-6-14-9-18(10-22-16(11)14)15-7-12(2)17(13(3)8-15)23(19,20)21;1-12-7-13(2)9-16(8-12)18-10-15-6-4-5-14(3)17(15)19-11-18/h4-9H,10H2,1-3H3;4-10H,11H2,1-3H3/q;+1/p+1.
What are the key properties of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium?
2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 584.74 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfonic acid;3-(3,5-dimethylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 91583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).