(4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

C21H24IN3O11S — CID 67766791

About (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

(4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 67766791) has the molecular formula C21H24IN3O11S and a molecular weight of 653.40 g/mol. Its IUPAC name is (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• PubChem CID: 67766791
• Molecular Formula: C21H24IN3O11S
• Molecular Weight: 653.40 g/mol
• Exact Mass: 653.02
• IUPAC Name: (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(I)cc(N)c4CC3CC12.O=S(=O)(O)O
• InChI: InChI=1S/C21H22IN3O7.H2O4S/c1-25(2)14-8-4-6-3-7-10(23)5-9(22)15(26)12(7)16(27)11(6)18(29)21(8,32)19(30)13(17(14)28)20(24)31;1-5(2,3)4/h5-6,8,14,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31);(H2,1,2,3,4)/t6?,8?,14-,21?;/m0./s1
• InChIKey: XQBZWAWFCOJKKM-MXNPQFBDSA-N
• XLogP: -0.50
• TPSA: 262.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.40
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The IUPAC name of (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 67766791) is (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

What is the SMILES notation for (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The canonical SMILES for (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(I)cc(N)c4CC3CC12.O=S(=O)(O)O.

What is the InChIKey of (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The InChIKey is XQBZWAWFCOJKKM-MXNPQFBDSA-N. The full InChI is InChI=1S/C21H22IN3O7.H2O4S/c1-25(2)14-8-4-6-3-7-10(23)5-9(22)15(26)12(7)16(27)11(6)18(29)21(8,32)19(30)13(17(14)28)20(24)31;1-5(2,3)4/h5-6,8,14,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31);(H2,1,2,3,4)/t6?,8?,14-,21?;/m0./s1.

What are the key properties of (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

(4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 653.40 g/mol, XLogP of -0.50, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-amino-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 67766791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).