1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium

C55H67N5O12S4 — CID 159251047

IUPAC1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium
SMILESC[n+]1ccccc1.Cc1c[n+](C)c(C)cn1.Cc1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc[n+]1C
InChIInChI=1S/C7H11N2.2C7H10N.4C7H8O3S.C6H8N/c1-6-5-9(3)7(2)4-8-6;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;4*1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7/h4-5H,1-3H3;2*3-6H,1-2H3;4*2-5H,1H3,(H,8,9,10);2-6H,1H3/q3*+1;;;;;+1/p-4
InChIKeyTWRLJLBPTREOQU-UHFFFAOYSA-J
MW1118.43 g/mol
LogP6.27
Rot. Bonds4

About 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium

1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium (PubChem CID 159251047) has the molecular formula C55H67N5O12S4 and a molecular weight of 1118.43 g/mol. Its IUPAC name is 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium.

Molecular Properties

Compound Name1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium
PubChem CID159251047
Molecular FormulaC55H67N5O12S4
Molecular Weight1118.43 g/mol
Exact Mass1117.37
IUPAC Name1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium
SMILESC[n+]1ccccc1.Cc1c[n+](C)c(C)cn1.Cc1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc[n+]1C
InChIInChI=1S/C7H11N2.2C7H10N.4C7H8O3S.C6H8N/c1-6-5-9(3)7(2)4-8-6;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;4*1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7/h4-5H,1-3H3;2*3-6H,1-2H3;4*2-5H,1H3,(H,8,9,10);2-6H,1H3/q3*+1;;;;;+1/p-4
InChIKeyTWRLJLBPTREOQU-UHFFFAOYSA-J
XLogP6.27
TPSA257.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.43
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium?
The IUPAC name of 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium (CID 159251047) is 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium.
What is the SMILES notation for 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium?
The canonical SMILES for 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium is C[n+]1ccccc1.Cc1c[n+](C)c(C)cn1.Cc1cc[n+](C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc[n+]1C.
What is the InChIKey of 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium?
The InChIKey is TWRLJLBPTREOQU-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H11N2.2C7H10N.4C7H8O3S.C6H8N/c1-6-5-9(3)7(2)4-8-6;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;4*1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7/h4-5H,1-3H3;2*3-6H,1-2H3;4*2-5H,1H3,(H,8,9,10);2-6H,1H3/q3*+1;;;;;+1/p-4.
What are the key properties of 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium?
1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium has a molecular weight of 1118.43 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;tetrakis(4-methylbenzenesulfonate);1-methylpyridin-1-ium;1,2,5-trimethylpyrazin-1-ium is sourced from PubChem (CID 159251047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).