(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium

C13H13N4O6S+ — CID 178047743

IUPAC(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium
SMILESCOc1ccc(N[N+](O)(S)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13N4O6S/c1-23-11-5-2-9(3-6-11)14-17(22,24)13-7-4-10(15(18)19)8-12(13)16(20)21/h2-8,14,22,24H,1H3/q+1
InChIKeyIRTFFQLNZZRKQJ-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.08
Rot. Bonds6

About (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium

(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium (PubChem CID 178047743) has the molecular formula C13H13N4O6S+ and a molecular weight of 353.34 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium
PubChem CID178047743
Molecular FormulaC13H13N4O6S+
Molecular Weight353.34 g/mol
Exact Mass353.06
IUPAC Name(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium
SMILESCOc1ccc(N[N+](O)(S)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H13N4O6S/c1-23-11-5-2-9(3-6-11)14-17(22,24)13-7-4-10(15(18)19)8-12(13)16(20)21/h2-8,14,22,24H,1H3/q+1
InChIKeyIRTFFQLNZZRKQJ-UHFFFAOYSA-N
XLogP3.08
TPSA127.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium?
The IUPAC name of (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium (CID 178047743) is (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium.
What is the SMILES notation for (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium?
The canonical SMILES for (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium is COc1ccc(N[N+](O)(S)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium?
The InChIKey is IRTFFQLNZZRKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4O6S/c1-23-11-5-2-9(3-6-11)14-17(22,24)13-7-4-10(15(18)19)8-12(13)16(20)21/h2-8,14,22,24H,1H3/q+1.
What are the key properties of (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium?
(2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium has a molecular weight of 353.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-hydroxy-(4-methoxyanilino)-sulfanylazanium is sourced from PubChem (CID 178047743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).