bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate

C26H24N4O10S2 — CID 2749429

IUPACbis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESC[n+]1ccccc1.C[n+]1ccccc1.O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H10N2O10S2.2C6H8N/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;2*1-7-5-3-2-4-6-7/h1-8H,(H,21,22,23)(H,24,25,26);2*2-6H,1H3/q;2*+1/p-2
InChIKeySFPXALROPCGFJH-UHFFFAOYSA-L
MW616.63 g/mol
LogP2.50
Rot. Bonds6

About bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate

bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 2749429) has the molecular formula C26H24N4O10S2 and a molecular weight of 616.63 g/mol. Its IUPAC name is bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namebis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID2749429
Molecular FormulaC26H24N4O10S2
Molecular Weight616.63 g/mol
Exact Mass616.09
IUPAC Namebis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESC[n+]1ccccc1.C[n+]1ccccc1.O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H10N2O10S2.2C6H8N/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;2*1-7-5-3-2-4-6-7/h1-8H,(H,21,22,23)(H,24,25,26);2*2-6H,1H3/q;2*+1/p-2
InChIKeySFPXALROPCGFJH-UHFFFAOYSA-L
XLogP2.50
TPSA208.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.63
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate
CID 6508793
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 3330285
CID 131878573
CID 131878573
2-[(E)-2-bromo-2-(4-nitro-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
CID 7158800
5-[(3-nitrophenyl)sulfonylamino]-2-[(E)-2-[4-[(3-nitrophenyl)sulfonylamino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 21065044
2-[2-(2-chloro-5-nitrophenyl)ethenyl]-1-methylpyridin-1-ium
CID 4574790
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886

Frequently Asked Questions

What is the IUPAC name of bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 2749429) is bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate is C[n+]1ccccc1.C[n+]1ccccc1.O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.
What is the InChIKey of bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is SFPXALROPCGFJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10N2O10S2.2C6H8N/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;2*1-7-5-3-2-4-6-7/h1-8H,(H,21,22,23)(H,24,25,26);2*2-6H,1H3/q;2*+1/p-2.
What are the key properties of bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate?
bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 616.63 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylpyridin-1-ium);5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 2749429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).