octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene

C70H80N4Na8O24S8 — CID 161053576

IUPACoctasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])ccn1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cccc(S(=O)(=O)[O-])c1.Cc1cccc(S(=O)(=O)[O-])c1.Cc1cccc(S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H12.C12H11N.C8H10.C7H9N.2C7H8O3S.2C6H7NO3S.4CH4O3S.8Na/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;2*1-6-3-2-4-7(5-6)11(8,9)10;1-5-4-6(2-3-7-5)11(8,9)10;1-5-3-2-4-6(7-5)11(8,9)10;4*1-5(2,3)4;;;;;;;;/h2-10H,1H3;2-9H,1H3;3-6H,1-2H3;3-5H,1-2H3;2*2-5H,1H3,(H,8,9,10);2*2-4H,1H3,(H,8,9,10);4*1H3,(H,2,3,4);;;;;;;;/q;;;;;;;;;;;;8*+1/p-8
InChIKeyUCLKRGHTJKWXNB-UHFFFAOYSA-F
MW1801.87 g/mol
LogP-14.22
Rot. Bonds6

About octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene

octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene (PubChem CID 161053576) has the molecular formula C70H80N4Na8O24S8 and a molecular weight of 1801.87 g/mol. Its IUPAC name is octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene.

Molecular Properties

Compound Nameoctasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene
PubChem CID161053576
Molecular FormulaC70H80N4Na8O24S8
Molecular Weight1801.87 g/mol
Exact Mass1800.21
IUPAC Nameoctasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])ccn1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cccc(S(=O)(=O)[O-])c1.Cc1cccc(S(=O)(=O)[O-])c1.Cc1cccc(S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H12.C12H11N.C8H10.C7H9N.2C7H8O3S.2C6H7NO3S.4CH4O3S.8Na/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;2*1-6-3-2-4-7(5-6)11(8,9)10;1-5-4-6(2-3-7-5)11(8,9)10;1-5-3-2-4-6(7-5)11(8,9)10;4*1-5(2,3)4;;;;;;;;/h2-10H,1H3;2-9H,1H3;3-6H,1-2H3;3-5H,1-2H3;2*2-5H,1H3,(H,8,9,10);2*2-4H,1H3,(H,8,9,10);4*1H3,(H,2,3,4);;;;;;;;/q;;;;;;;;;;;;8*+1/p-8
InChIKeyUCLKRGHTJKWXNB-UHFFFAOYSA-F
XLogP-14.22
TPSA509.16 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001801.87
LogP ≤ 5-14.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene?
The IUPAC name of octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene (CID 161053576) is octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene.
What is the SMILES notation for octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene?
The canonical SMILES for octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene is CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc(S(=O)(=O)[O-])ccn1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cn1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cccc(S(=O)(=O)[O-])c1.Cc1cccc(S(=O)(=O)[O-])c1.Cc1cccc(S(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene?
The InChIKey is UCLKRGHTJKWXNB-UHFFFAOYSA-F. The full InChI is InChI=1S/C13H12.C12H11N.C8H10.C7H9N.2C7H8O3S.2C6H7NO3S.4CH4O3S.8Na/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;2*1-6-3-2-4-7(5-6)11(8,9)10;1-5-4-6(2-3-7-5)11(8,9)10;1-5-3-2-4-6(7-5)11(8,9)10;4*1-5(2,3)4;;;;;;;;/h2-10H,1H3;2-9H,1H3;3-6H,1-2H3;3-5H,1-2H3;2*2-5H,1H3,(H,8,9,10);2*2-4H,1H3,(H,8,9,10);4*1H3,(H,2,3,4);;;;;;;;/q;;;;;;;;;;;;8*+1/p-8.
What are the key properties of octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene?
octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene has a molecular weight of 1801.87 g/mol, XLogP of -14.22, 6 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;2,5-dimethylpyridine;methanesulfonate;bis(3-methylbenzenesulfonate);1-methyl-4-phenylbenzene;2-methyl-5-phenylpyridine;2-methylpyridine-4-sulfonate;6-methylpyridine-2-sulfonate;1,4-xylene is sourced from PubChem (CID 161053576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).