4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate

C38H41N3O7S — CID 90471531

IUPAC4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate
SMILESCOCc1ccc(Oc2ccc(COC)cc2)cc1.COc1cc(Nc2ccccc2)ccc1[N+]#N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C16H18O3.C13H12N3O.C9H12O3S/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2;1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-10H,11-12H2,1-2H3;2-9,15H,1H3;4-5H,1-3H3,(H,10,11,12)/q;+1;/p-1
InChIKeyOXGLVKGLYONJST-UHFFFAOYSA-M
MW683.83 g/mol
LogP9.21
Rot. Bonds10

About 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate

4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate (PubChem CID 90471531) has the molecular formula C38H41N3O7S and a molecular weight of 683.83 g/mol. Its IUPAC name is 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate
PubChem CID90471531
Molecular FormulaC38H41N3O7S
Molecular Weight683.83 g/mol
Exact Mass683.27
IUPAC Name4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate
SMILESCOCc1ccc(Oc2ccc(COC)cc2)cc1.COc1cc(Nc2ccccc2)ccc1[N+]#N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C16H18O3.C13H12N3O.C9H12O3S/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2;1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-10H,11-12H2,1-2H3;2-9,15H,1H3;4-5H,1-3H3,(H,10,11,12)/q;+1;/p-1
InChIKeyOXGLVKGLYONJST-UHFFFAOYSA-M
XLogP9.21
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-2-methoxybenzenediazonium bromide
CID 19770680
4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate
CID 22141896
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
N-(4-anilino-2-methoxyphenyl)-5-[(2,4,6-trimethylphenyl)methyl]furan-2-carboxamide
CID 21047863
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126119873
3-methoxy-4-methyl-N-phenylaniline;oxido sulfite
CID 91481114
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 154675263
benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate
CID 157399821
[4-[4-[4-(trifluoromethylsulfonimidoyl)anilino]phenoxy]phenyl]methanol
CID 167903394
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate (CID 90471531) is 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate is COCc1ccc(Oc2ccc(COC)cc2)cc1.COc1cc(Nc2ccccc2)ccc1[N+]#N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate?
The InChIKey is OXGLVKGLYONJST-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18O3.C13H12N3O.C9H12O3S/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2;1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-10H,11-12H2,1-2H3;2-9,15H,1H3;4-5H,1-3H3,(H,10,11,12)/q;+1;/p-1.
What are the key properties of 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate?
4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate has a molecular weight of 683.83 g/mol, XLogP of 9.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 90471531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).