(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate

C21H27N3O5S — CID 170844503

IUPAC(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.COc1ccc(C/N=N/C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H23N3O.CH4O4S/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/b19-14?,22-21+;
InChIKeyCUCARXYROOVKJN-SSXGXETGSA-N
MW433.53 g/mol
LogP4.35
Rot. Bonds5

About (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate

(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate (PubChem CID 170844503) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
PubChem CID170844503
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.COc1ccc(C/N=N/C=C2N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C20H23N3O.CH4O4S/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/b19-14?,22-21+;
InChIKeyCUCARXYROOVKJN-SSXGXETGSA-N
XLogP4.35
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
CID 154735098
(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
CID 154735086
(4-ethoxyphenyl)-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]diazene
CID 3034442
4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
CID 2497674
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
(4-methoxyphenyl)-methyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 72728773
5-(hydroxymethyl)-3-methoxy-6-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]iminocyclohexa-2,4-dien-1-one
CID 162462615
(4-methoxyphenyl)methyl-[(1-methyl-4-pyridinylidene)methyl]diazene
CID 138397342
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
(2-phenoxyphenyl)-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]diazene
CID 59248268

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
The IUPAC name of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate (CID 170844503) is (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate.
What is the SMILES notation for (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
The canonical SMILES for (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate is COS(=O)(=O)O.COc1ccc(C/N=N/C=C2N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
The InChIKey is CUCARXYROOVKJN-SSXGXETGSA-N. The full InChI is InChI=1S/C20H23N3O.CH4O4S/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/b19-14?,22-21+;.
What are the key properties of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate?
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate has a molecular weight of 433.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate is sourced from PubChem (CID 170844503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).