[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate

C20H14N4O9S — CID 14460440

IUPAC[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate
SMILESO=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cccc21
InChIInChI=1S/C20H14N4O9S/c25-19-12-2-1-3-14(16(12)20(26)18(22-8-9-22)17(19)21-6-7-21)33-34(31,32)15-5-4-11(23(27)28)10-13(15)24(29)30/h1-5,10H,6-9H2
InChIKeyNKYSAJWCELVPLC-UHFFFAOYSA-N
MW486.42 g/mol
LogP1.49
Rot. Bonds7

About [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate

[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate (PubChem CID 14460440) has the molecular formula C20H14N4O9S and a molecular weight of 486.42 g/mol. Its IUPAC name is [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate
PubChem CID14460440
Molecular FormulaC20H14N4O9S
Molecular Weight486.42 g/mol
Exact Mass486.05
IUPAC Name[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate
SMILESO=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cccc21
InChIInChI=1S/C20H14N4O9S/c25-19-12-2-1-3-14(16(12)20(26)18(22-8-9-22)17(19)21-6-7-21)33-34(31,32)15-5-4-11(23(27)28)10-13(15)24(29)30/h1-5,10H,6-9H2
InChIKeyNKYSAJWCELVPLC-UHFFFAOYSA-N
XLogP1.49
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] naphthalene-1-sulfonate
CID 14460441
(2-trimethylsilylphenyl) 2,4-dinitrobenzenesulfonate
CID 139192155
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
(6'-ethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2,4-dinitrobenzenesulfonate
CID 132537982
(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 89251732
(2,4-dinitrophenyl) thiophene-2-sulfonate
CID 13159815
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597

Frequently Asked Questions

What is the IUPAC name of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate?
The IUPAC name of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate (CID 14460440) is [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate?
The canonical SMILES for [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate is O=C1C(N2CC2)=C(N2CC2)C(=O)c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cccc21.
What is the InChIKey of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate?
The InChIKey is NKYSAJWCELVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O9S/c25-19-12-2-1-3-14(16(12)20(26)18(22-8-9-22)17(19)21-6-7-21)33-34(31,32)15-5-4-11(23(27)28)10-13(15)24(29)30/h1-5,10H,6-9H2.
What are the key properties of [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate?
[6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate has a molecular weight of 486.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-bis(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 14460440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).