4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate

C22H22N3O5S+ — CID 22141896

IUPAC4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate
SMILESC=COS(=O)(=O)OCc1ccccc1.COc1cc(Nc2ccccc2)ccc1[N+]#N
InChIInChI=1S/C13H12N3O.C9H10O4S/c1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10;1-2-12-14(10,11)13-8-9-6-4-3-5-7-9/h2-9,15H,1H3;2-7H,1,8H2/q+1;
InChIKeyUWNRNSWZMVLDBH-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.53
Rot. Bonds8

About 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate

4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate (PubChem CID 22141896) has the molecular formula C22H22N3O5S+ and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate.

Molecular Properties

Compound Name4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate
PubChem CID22141896
Molecular FormulaC22H22N3O5S+
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate
SMILESC=COS(=O)(=O)OCc1ccccc1.COc1cc(Nc2ccccc2)ccc1[N+]#N
InChIInChI=1S/C13H12N3O.C9H10O4S/c1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10;1-2-12-14(10,11)13-8-9-6-4-3-5-7-9/h2-9,15H,1H3;2-7H,1,8H2/q+1;
InChIKeyUWNRNSWZMVLDBH-UHFFFAOYSA-N
XLogP5.53
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

4-anilino-2-methoxybenzenediazonium bromide
CID 19770680
4-anilino-2-methoxybenzenediazonium;1-(methoxymethyl)-4-[4-(methoxymethyl)phenoxy]benzene;2,4,6-trimethylbenzenesulfonate
CID 90471531
4-anilino-2-(hydroxymethyl)benzenediazonium
CID 58028387
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine
CID 154558823
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
2,5-dimethoxy-4-[(2-phenylacetyl)amino]benzenediazonium chloride
CID 163846426
CID 59099871
CID 59099871
4-methoxy-1-N-phenyl-5-phenylmethoxybenzene-1,2-diamine
CID 72699042
4-N-(3-phenylmethoxyphenyl)benzene-1,4-diamine
CID 171831022
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate?
The IUPAC name of 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate (CID 22141896) is 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate.
What is the SMILES notation for 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate?
The canonical SMILES for 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate is C=COS(=O)(=O)OCc1ccccc1.COc1cc(Nc2ccccc2)ccc1[N+]#N.
What is the InChIKey of 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate?
The InChIKey is UWNRNSWZMVLDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3O.C9H10O4S/c1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10;1-2-12-14(10,11)13-8-9-6-4-3-5-7-9/h2-9,15H,1H3;2-7H,1,8H2/q+1;.
What are the key properties of 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate?
4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate has a molecular weight of 440.50 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-methoxybenzenediazonium;benzyl ethenyl sulfate is sourced from PubChem (CID 22141896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).