1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate

C20H15N3O10S2 — CID 6508793

IUPAC1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate
SMILESC[n+]1ccccc1.O=[N+]([O-])c1ccc(/C=C2\OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H8N2O10S2.C6H8N/c17-15(18)9-2-1-8(13(6-9)27(21,22)23)5-12-11-4-3-10(16(19)20)7-14(11)28(24,25)26-12;1-7-5-3-2-4-6-7/h1-7H,(H,21,22,23);2-6H,1H3/q;+1/p-1/b12-5-;
InChIKeyXWUVYUOBNBZNHW-UHPXVVQNSA-M
MW521.49 g/mol
LogP2.14
Rot. Bonds4

About 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate

1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate (PubChem CID 6508793) has the molecular formula C20H15N3O10S2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Name1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate
PubChem CID6508793
Molecular FormulaC20H15N3O10S2
Molecular Weight521.49 g/mol
Exact Mass521.02
IUPAC Name1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate
SMILESC[n+]1ccccc1.O=[N+]([O-])c1ccc(/C=C2\OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)[O-])c1
InChIInChI=1S/C14H8N2O10S2.C6H8N/c17-15(18)9-2-1-8(13(6-9)27(21,22)23)5-12-11-4-3-10(16(19)20)7-14(11)28(24,25)26-12;1-7-5-3-2-4-6-7/h1-7H,(H,21,22,23);2-6H,1H3/q;+1/p-1/b12-5-;
InChIKeyXWUVYUOBNBZNHW-UHPXVVQNSA-M
XLogP2.14
TPSA190.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 52.14
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate?
The IUPAC name of 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate (CID 6508793) is 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate?
The canonical SMILES for 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate is C[n+]1ccccc1.O=[N+]([O-])c1ccc(/C=C2\OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)[O-])c1.
What is the InChIKey of 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate?
The InChIKey is XWUVYUOBNBZNHW-UHPXVVQNSA-M. The full InChI is InChI=1S/C14H8N2O10S2.C6H8N/c17-15(18)9-2-1-8(13(6-9)27(21,22)23)5-12-11-4-3-10(16(19)20)7-14(11)28(24,25)26-12;1-7-5-3-2-4-6-7/h1-7H,(H,21,22,23);2-6H,1H3/q;+1/p-1/b12-5-;.
What are the key properties of 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate?
1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate has a molecular weight of 521.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium;5-nitro-2-[(Z)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 6508793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).