(6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium

C23H26N5O8+ — CID 88877002

About (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium

(6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium (PubChem CID 88877002) has the molecular formula C23H26N5O8+ and a molecular weight of 500.49 g/mol. Its IUPAC name is (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium.

Molecular Properties

• Compound Name: (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium
• PubChem CID: 88877002
• Molecular Formula: C23H26N5O8+
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.18
• IUPAC Name: (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium
• SMILES: CN(C)c1cc([N+]#N)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C2C1O
• InChI: InChI=1S/C23H25N5O8/c1-27(2)10-6-9(26-25)17(30)11-7(10)5-8-12(18(11)31)20(33)23(36)14(16(8)29)15(28(3)4)19(32)13(21(23)34)22(24)35/h6,8,14-16,29,36H,5H2,1-4H3,(H4-,24,30,31,32,33,34,35)/p+1/t8?,14?,15-,16?,23-/m0/s1
• InChIKey: WLMDKFREGSJPCJ-CVNDMACCSA-O
• XLogP: -0.51
• TPSA: 213.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium?

The IUPAC name of (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium (CID 88877002) is (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium.

What is the SMILES notation for (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium?

The canonical SMILES for (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium is CN(C)c1cc([N+]#N)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C2C1O.

What is the InChIKey of (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium?

The InChIKey is WLMDKFREGSJPCJ-CVNDMACCSA-O. The full InChI is InChI=1S/C23H25N5O8/c1-27(2)10-6-9(26-25)17(30)11-7(10)5-8-12(18(11)31)20(33)23(36)14(16(8)29)15(28(3)4)19(32)13(21(23)34)22(24)35/h6,8,14-16,29,36H,5H2,1-4H3,(H4-,24,30,31,32,33,34,35)/p+1/t8?,14?,15-,16?,23-/m0/s1.

What are the key properties of (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium?

(6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium has a molecular weight of 500.49 g/mol, XLogP of -0.51, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium is sourced from PubChem (CID 88877002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).