(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium

C21H28N5O2S+ — CID 9234248

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)Cn2nnn(-c3cc(C)ccc3C)c2=S)cc1OC
InChIInChI=1S/C21H27N5O2S/c1-14-7-8-15(2)18(9-14)26-21(29)25(22-23-26)13-24(4)12-17-11-20(28-6)19(27-5)10-16(17)3/h7-11H,12-13H2,1-6H3/p+1
InChIKeyUDYAMUPZCMYUFH-UHFFFAOYSA-O
MW414.56 g/mol
LogP2.41
Rot. Bonds7

About (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium

(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium (PubChem CID 9234248) has the molecular formula C21H28N5O2S+ and a molecular weight of 414.56 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
PubChem CID9234248
Molecular FormulaC21H28N5O2S+
Molecular Weight414.56 g/mol
Exact Mass414.20
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)Cn2nnn(-c3cc(C)ccc3C)c2=S)cc1OC
InChIInChI=1S/C21H27N5O2S/c1-14-7-8-15(2)18(9-14)26-21(29)25(22-23-26)13-24(4)12-17-11-20(28-6)19(27-5)10-16(17)3/h7-11H,12-13H2,1-6H3/p+1
InChIKeyUDYAMUPZCMYUFH-UHFFFAOYSA-O
XLogP2.41
TPSA58.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9244586
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323255
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317608
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-4-(3-fluorophenyl)tetrazole-5-thione
CID 9234684
2-[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-N-phenylacetamide
CID 118985021
(4,5-dimethoxy-2-methylphenyl)methyl-[(2,3-dioxo-5-propan-2-ylindol-1-yl)methyl]-methylazanium
CID 9234155
1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
CID 2454380
(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9240724
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-methylazanium
CID 9460714
(4,5-dimethoxy-2-methylphenyl)methyl-[[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-methylazanium
CID 9234216
[1-(2,5-dimethylphenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 82195856

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium (CID 9234248) is (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium is COc1cc(C)c(C[NH+](C)Cn2nnn(-c3cc(C)ccc3C)c2=S)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The InChIKey is UDYAMUPZCMYUFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5O2S/c1-14-7-8-15(2)18(9-14)26-21(29)25(22-23-26)13-24(4)12-17-11-20(28-6)19(27-5)10-16(17)3/h7-11H,12-13H2,1-6H3/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium has a molecular weight of 414.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9234248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).