(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium

C22H31N2O3S+ — CID 8680481

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)N(C)Cc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C22H30N2O3S/c1-16-11-20(26-4)21(27-5)12-18(16)14-23(2)15-22(25)24(3)13-17-7-9-19(28-6)10-8-17/h7-12H,13-15H2,1-6H3/p+1
InChIKeyVCIRKJCMGIOTNL-UHFFFAOYSA-O
MW403.57 g/mol
LogP2.41
Rot. Bonds9

About (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium (PubChem CID 8680481) has the molecular formula C22H31N2O3S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium
PubChem CID8680481
Molecular FormulaC22H31N2O3S+
Molecular Weight403.57 g/mol
Exact Mass403.20
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)N(C)Cc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C22H30N2O3S/c1-16-11-20(26-4)21(27-5)12-18(16)14-23(2)15-22(25)24(3)13-17-7-9-19(28-6)10-8-17/h7-12H,13-15H2,1-6H3/p+1
InChIKeyVCIRKJCMGIOTNL-UHFFFAOYSA-O
XLogP2.41
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8680482
[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914243
2-(2-methoxyphenoxy)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 78771599
4-ethoxy-3-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 78771375
methyl 3-methoxy-4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 8807970
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
3,4,5-trimethoxy-N-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 27788045
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
2-(4-methoxy-3-methylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 100684189

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium (CID 8680481) is (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium is COc1cc(C)c(C[NH+](C)CC(=O)N(C)Cc2ccc(SC)cc2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium?
The InChIKey is VCIRKJCMGIOTNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O3S/c1-16-11-20(26-4)21(27-5)12-18(16)14-23(2)15-22(25)24(3)13-17-7-9-19(28-6)10-8-17/h7-12H,13-15H2,1-6H3/p+1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium?
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium has a molecular weight of 403.57 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8680481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).