(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium

C20H26N5O2S+ — CID 9244586

IUPAC(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nnn(-c3ccc(C)c(C)c3)c2=S)cc1OC
InChIInChI=1S/C20H25N5O2S/c1-14-6-8-17(10-15(14)2)25-20(28)24(21-22-25)13-23(3)12-16-7-9-18(26-4)19(11-16)27-5/h6-11H,12-13H2,1-5H3/p+1
InChIKeyNBMZJIFPBAVOIG-UHFFFAOYSA-O
MW400.53 g/mol
LogP2.10
Rot. Bonds7

About (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium

(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium (PubChem CID 9244586) has the molecular formula C20H26N5O2S+ and a molecular weight of 400.53 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
PubChem CID9244586
Molecular FormulaC20H26N5O2S+
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cn2nnn(-c3ccc(C)c(C)c3)c2=S)cc1OC
InChIInChI=1S/C20H25N5O2S/c1-14-6-8-17(10-15(14)2)25-20(28)24(21-22-25)13-23(3)12-16-7-9-18(26-4)19(11-16)27-5/h6-11H,12-13H2,1-5H3/p+1
InChIKeyNBMZJIFPBAVOIG-UHFFFAOYSA-O
XLogP2.10
TPSA58.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.10
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

(4,5-dimethoxy-2-methylphenyl)methyl-[[4-(2,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9234248
(3,4-dimethoxyphenyl)methyl-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9240724
(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-oxo-4-phenyltetrazol-1-yl)methyl]azanium
CID 9332981
1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione
CID 9243233
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 45498531
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 53332630
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309
[(S)-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-dimethylazanium
CID 7242552
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
3-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-3H-1,2,4-triazole-5-thione
CID 57363153

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium (CID 9244586) is (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium is COc1ccc(C[NH+](C)Cn2nnn(-c3ccc(C)c(C)c3)c2=S)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The InChIKey is NBMZJIFPBAVOIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O2S/c1-14-6-8-17(10-15(14)2)25-20(28)24(21-22-25)13-23(3)12-16-7-9-18(26-4)19(11-16)27-5/h6-11H,12-13H2,1-5H3/p+1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
(3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium has a molecular weight of 400.53 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[[4-(3,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9244586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).