[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium

C22H25N2O9+ — CID 54712927

About [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium

[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium (PubChem CID 54712927) has the molecular formula C22H25N2O9+ and a molecular weight of 461.45 g/mol. Its IUPAC name is [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium
• PubChem CID: 54712927
• Molecular Formula: C22H25N2O9+
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.16
• IUPAC Name: [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium
• SMILES: C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
• InChI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/p+1/t12-,13-,14+,17+,21-,22+/m1/s1
• InChIKey: OWFJMIVZYSDULZ-PXOLEDIWSA-O
• XLogP: -2.82
• TPSA: 203.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium?

The IUPAC name of [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium (CID 54712927) is [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium.

What is the SMILES notation for [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium?

The canonical SMILES for [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium is C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.

What is the InChIKey of [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium?

The InChIKey is OWFJMIVZYSDULZ-PXOLEDIWSA-O. The full InChI is InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/p+1/t12-,13-,14+,17+,21-,22+/m1/s1.

What are the key properties of [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium?

[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium has a molecular weight of 461.45 g/mol, XLogP of -2.82, 2 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium is sourced from PubChem (CID 54712927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).