(6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium

C22H23N4O8+ — CID 158935188

About (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium

(6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium (PubChem CID 158935188) has the molecular formula C22H23N4O8+ and a molecular weight of 471.45 g/mol. Its IUPAC name is (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium.

Molecular Properties

• Compound Name: (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
• PubChem CID: 158935188
• Molecular Formula: C22H23N4O8+
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.15
• IUPAC Name: (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
• SMILES: C[C@H]1c2c([N+]#N)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
• InChI: InChI=1S/C22H22N4O8/c1-6-9-7(25-24)4-5-8(27)11(9)16(28)12-10(6)17(29)14-15(26(2)3)18(30)13(21(23)33)20(32)22(14,34)19(12)31/h4-6,10,14-15,17,29,34H,1-3H3,(H4-,23,27,28,30,31,32,33)/p+1/t6-,10?,14?,15-,17?,22-/m0/s1
• InChIKey: MSIJBHVOZDKMSI-ZQHJXOBLSA-O
• XLogP: -0.02
• TPSA: 209.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

The IUPAC name of (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium (CID 158935188) is (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium.

What is the SMILES notation for (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

The canonical SMILES for (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium is C[C@H]1c2c([N+]#N)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.

What is the InChIKey of (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

The InChIKey is MSIJBHVOZDKMSI-ZQHJXOBLSA-O. The full InChI is InChI=1S/C22H22N4O8/c1-6-9-7(25-24)4-5-8(27)11(9)16(28)12-10(6)17(29)14-15(26(2)3)18(30)13(21(23)33)20(32)22(14,34)19(12)31/h4-6,10,14-15,17,29,34H,1-3H3,(H4-,23,27,28,30,31,32,33)/p+1/t6-,10?,14?,15-,17?,22-/m0/s1.

What are the key properties of (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

(6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium has a molecular weight of 471.45 g/mol, XLogP of -0.02, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,12R)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium is sourced from PubChem (CID 158935188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).