(3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium

C19H26N3O9S3+ — CID 134925832

About (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium

(3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium (PubChem CID 134925832) has the molecular formula C19H26N3O9S3+ and a molecular weight of 536.63 g/mol. Its IUPAC name is (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium.

Molecular Properties

• Compound Name: (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium
• PubChem CID: 134925832
• Molecular Formula: C19H26N3O9S3+
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.08
• IUPAC Name: (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium
• SMILES: CS1(O[N+](=O)c2cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c2)CCCCSCC2=C(CCCC2)C1
• InChI: InChI=1S/C19H25N3O9S3/c1-33(9-5-4-8-32-12-14-6-2-3-7-15(14)13-33)31-22(27)16-10-17(20(23)24)19(34(28,29)30)18(11-16)21(25)26/h10-11H,2-9,12-13H2,1H3/p+1
• InChIKey: NHCJEHWQQDPVSX-UHFFFAOYSA-O
• XLogP: 4.84
• TPSA: 169.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium?

The IUPAC name of (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium (CID 134925832) is (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium.

What is the SMILES notation for (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium?

The canonical SMILES for (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium is CS1(O[N+](=O)c2cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c2)CCCCSCC2=C(CCCC2)C1.

What is the InChIKey of (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium?

The InChIKey is NHCJEHWQQDPVSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O9S3/c1-33(9-5-4-8-32-12-14-6-2-3-7-15(14)13-33)31-22(27)16-10-17(20(23)24)19(34(28,29)30)18(11-16)21(25)26/h10-11H,2-9,12-13H2,1H3/p+1.

What are the key properties of (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium?

(3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium has a molecular weight of 536.63 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dinitro-4-sulfophenyl)-[(2-methyl-1,3,4,5,6,8,9,10,11,12-decahydro-2λ4,7-benzodithiecin-2-yl)oxy]-oxoazanium is sourced from PubChem (CID 134925832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).