4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C23H26N4O9 — CID 54681080

About 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 54681080) has the molecular formula C23H26N4O9 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 54681080
• Molecular Formula: C23H26N4O9
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.17
• IUPAC Name: 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc([N+](=O)[O-])c(O)c2c1CC1C(=C2O)C(=O)C2C(=O)C(C(N)=O)=C(O)C(N(C)C)C2C1O
• InChI: InChI=1S/C23H26N4O9/c1-25(2)9-6-10(27(35)36)18(29)11-7(9)5-8-12(19(11)30)20(31)14-13(17(8)28)16(26(3)4)22(33)15(21(14)32)23(24)34/h6,8,13-14,16-17,28-30,33H,5H2,1-4H3,(H2,24,34)
• InChIKey: XBJPFJFYTNFCLH-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 207.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 54681080) is 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)c1cc([N+](=O)[O-])c(O)c2c1CC1C(=C2O)C(=O)C2C(=O)C(C(N)=O)=C(O)C(N(C)C)C2C1O.

What is the InChIKey of 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is XBJPFJFYTNFCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O9/c1-25(2)9-6-10(27(35)36)18(29)11-7(9)5-8-12(19(11)30)20(31)14-13(17(8)28)16(26(3)4)22(33)15(21(14)32)23(24)34/h6,8,13-14,16-17,28-30,33H,5H2,1-4H3,(H2,24,34).

What are the key properties of 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 502.48 g/mol, XLogP of -0.21, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-3,5,10,11-tetrahydroxy-9-nitro-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54681080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).