sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate

C22H23N2NaO9 — CID 54686002

About sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate

sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate (PubChem CID 54686002) has the molecular formula C22H23N2NaO9 and a molecular weight of 482.42 g/mol. Its IUPAC name is sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate.

Molecular Properties

• Compound Name: sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate
• PubChem CID: 54686002
• Molecular Formula: C22H23N2NaO9
• Molecular Weight: 482.42 g/mol
• Exact Mass: 482.13
• IUPAC Name: sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2([O-])C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12.[Na+]
• InChI: InChI=1S/C22H23N2O9.Na/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;/h4-6,12-14,17,25-26,28,30,32H,1-3H3,(H2,23,31);/q-1;+1
• InChIKey: DVISIZHJBMZSPJ-UHFFFAOYSA-N
• XLogP: -5.03
• TPSA: 204.68 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	482.42
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate?

The IUPAC name of sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate (CID 54686002) is sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate.

What is the SMILES notation for sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate?

The canonical SMILES for sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate is CN(C)C1C(=O)C(C(N)=O)=C(O)C2([O-])C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12.[Na+].

What is the InChIKey of sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate?

The InChIKey is DVISIZHJBMZSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O9.Na/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;/h4-6,12-14,17,25-26,28,30,32H,1-3H3,(H2,23,31);/q-1;+1.

What are the key properties of sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate?

sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate has a molecular weight of 482.42 g/mol, XLogP of -5.03, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-carbamoyl-1-(dimethylamino)-4,6,7,11,12-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-4a-olate is sourced from PubChem (CID 54686002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).