amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate

C36H54N7O7S2+ — CID 172937987

IUPACamino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
SMILESCCO/C(C)=N/OS(=O)(=O)c1c(C)cc(C)cc1C.Cc1cc(C)[n+](N)c(N)c1.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.Cc1cc(C)nc(N)c1
InChIInChI=1S/C13H19NO4S.C9H13NO3S.C7H11N3.C7H10N2/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10;1-5-3-6(2)10(9)7(8)4-5;1-5-3-6(2)9-7(8)4-5/h7-8H,6H2,1-5H3;4-5H,10H2,1-3H3;3-4,8H,9H2,1-2H3;3-4H,1-2H3,(H2,8,9)/p+1/b14-12+;;;
InChIKeyVBWJOYKWEZUVIN-XPGLNUPKSA-O
MW761.00 g/mol
LogP5.05
Rot. Bonds6

About amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate

amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate (PubChem CID 172937987) has the molecular formula C36H54N7O7S2+ and a molecular weight of 761.00 g/mol. Its IUPAC name is amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate.

Molecular Properties

Compound Nameamino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
PubChem CID172937987
Molecular FormulaC36H54N7O7S2+
Molecular Weight761.00 g/mol
Exact Mass760.35
IUPAC Nameamino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate
SMILESCCO/C(C)=N/OS(=O)(=O)c1c(C)cc(C)cc1C.Cc1cc(C)[n+](N)c(N)c1.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.Cc1cc(C)nc(N)c1
InChIInChI=1S/C13H19NO4S.C9H13NO3S.C7H11N3.C7H10N2/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10;1-5-3-6(2)10(9)7(8)4-5;1-5-3-6(2)9-7(8)4-5/h7-8H,6H2,1-5H3;4-5H,10H2,1-3H3;3-4,8H,9H2,1-2H3;3-4H,1-2H3,(H2,8,9)/p+1/b14-12+;;;
InChIKeyVBWJOYKWEZUVIN-XPGLNUPKSA-O
XLogP5.05
TPSA229.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.00
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
The IUPAC name of amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate (CID 172937987) is amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate.
What is the SMILES notation for amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
The canonical SMILES for amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate is CCO/C(C)=N/OS(=O)(=O)c1c(C)cc(C)cc1C.Cc1cc(C)[n+](N)c(N)c1.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.Cc1cc(C)nc(N)c1.
What is the InChIKey of amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
The InChIKey is VBWJOYKWEZUVIN-XPGLNUPKSA-O. The full InChI is InChI=1S/C13H19NO4S.C9H13NO3S.C7H11N3.C7H10N2/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10;1-5-3-6(2)10(9)7(8)4-5;1-5-3-6(2)9-7(8)4-5/h7-8H,6H2,1-5H3;4-5H,10H2,1-3H3;3-4,8H,9H2,1-2H3;3-4H,1-2H3,(H2,8,9)/p+1/b14-12+;;;.
What are the key properties of amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate?
amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate has a molecular weight of 761.00 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,4,6-trimethylbenzenesulfonate;4,6-dimethylpyridin-2-amine;4,6-dimethylpyridin-1-ium-1,2-diamine;ethyl (1E)-N-(2,4,6-trimethylphenyl)sulfonyloxyethanimidate is sourced from PubChem (CID 172937987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).