2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate

C34H37N2O8PS+2 — CID 90984401

IUPAC2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate
SMILESCc1cc([N+]2=Cc3cccc(C)c3OC2)cc(C)c1OP(=O)(O)O.Cc1cccc2c1OC[N+](c1cc(C)c(S(=O)O)c(C)c1)=C2
InChIInChI=1S/C17H18NO5P.C17H17NO3S/c1-11-5-4-6-14-9-18(10-22-17(11)14)15-7-12(2)16(13(3)8-15)23-24(19,20)21;1-11-5-4-6-14-9-18(10-21-16(11)14)15-7-12(2)17(22(19)20)13(3)8-15/h4-9H,10H2,1-3H3,(H-,19,20,21);4-9H,10H2,1-3H3/p+2
InChIKeyHJEMAKYAFWBQCX-UHFFFAOYSA-P
MW664.72 g/mol
LogP6.50
Rot. Bonds5

About 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate

2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate (PubChem CID 90984401) has the molecular formula C34H37N2O8PS+2 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate
PubChem CID90984401
Molecular FormulaC34H37N2O8PS+2
Molecular Weight664.72 g/mol
Exact Mass664.20
IUPAC Name2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate
SMILESCc1cc([N+]2=Cc3cccc(C)c3OC2)cc(C)c1OP(=O)(O)O.Cc1cccc2c1OC[N+](c1cc(C)c(S(=O)O)c(C)c1)=C2
InChIInChI=1S/C17H18NO5P.C17H17NO3S/c1-11-5-4-6-14-9-18(10-22-17(11)14)15-7-12(2)16(13(3)8-15)23-24(19,20)21;1-11-5-4-6-14-9-18(10-21-16(11)14)15-7-12(2)17(22(19)20)13(3)8-15/h4-9H,10H2,1-3H3,(H-,19,20,21);4-9H,10H2,1-3H3/p+2
InChIKeyHJEMAKYAFWBQCX-UHFFFAOYSA-P
XLogP6.50
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate with MolForge

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Related Compounds

3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
3-(2,6-difluorophenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783355
3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 91211856
8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968438
3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91328034
N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine
CID 22968868
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
CID 22347898
(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate
CID 56839869
triphenyl-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)silane
CID 22968880
3-(3-methoxyphenyl)-2H-1,3-benzoxazin-3-ium
CID 20783856
(4-methylphenyl) dihydrogen phosphate;1,2-xylene
CID 175436066

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate?
The IUPAC name of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate (CID 90984401) is 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate is Cc1cc([N+]2=Cc3cccc(C)c3OC2)cc(C)c1OP(=O)(O)O.Cc1cccc2c1OC[N+](c1cc(C)c(S(=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)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate?
The InChIKey is HJEMAKYAFWBQCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H18NO5P.C17H17NO3S/c1-11-5-4-6-14-9-18(10-22-17(11)14)15-7-12(2)16(13(3)8-15)23-24(19,20)21;1-11-5-4-6-14-9-18(10-21-16(11)14)15-7-12(2)17(22(19)20)13(3)8-15/h4-9H,10H2,1-3H3,(H-,19,20,21);4-9H,10H2,1-3H3/p+2.
What are the key properties of 2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate?
2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate has a molecular weight of 664.72 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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)benzenesulfinic acid;[2,6-dimethyl-4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 90984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).