[(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium

C20H21N4O8+ — CID 54750947

About [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium

[(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium (PubChem CID 54750947) has the molecular formula C20H21N4O8+ and a molecular weight of 445.41 g/mol. Its IUPAC name is [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium.

Molecular Properties

• Compound Name: [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium
• PubChem CID: 54750947
• Molecular Formula: C20H21N4O8+
• Molecular Weight: 445.41 g/mol
• Exact Mass: 445.14
• IUPAC Name: [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium
• SMILES: C[C@@]1(O)c2ccc(N=[N+]=N)c(O)c2C(=O)C2C(O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC21
• InChI: InChI=1S/C20H20N4O8/c1-19(31)7-2-3-9(23-24-22)14(26)11(7)15(27)12-8(19)4-6-5-10(25)13(18(21)30)17(29)20(6,32)16(12)28/h2-3,6,8,12,16,22,28,31-32H,4-5H2,1H3,(H3,21,25,29,30)/p+1/t6?,8?,12?,16?,19-,20?/m1/s1
• InChIKey: XZYXMBCPAJKZOT-RUZKYLIISA-O
• XLogP: -0.41
• TPSA: 228.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.41
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium?

The IUPAC name of [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium (CID 54750947) is [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium.

What is the SMILES notation for [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium?

The canonical SMILES for [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium is C[C@@]1(O)c2ccc(N=[N+]=N)c(O)c2C(=O)C2C(O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC21.

What is the InChIKey of [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium?

The InChIKey is XZYXMBCPAJKZOT-RUZKYLIISA-O. The full InChI is InChI=1S/C20H20N4O8/c1-19(31)7-2-3-9(23-24-22)14(26)11(7)15(27)12-8(19)4-6-5-10(25)13(18(21)30)17(29)20(6,32)16(12)28/h2-3,6,8,12,16,22,28,31-32H,4-5H2,1H3,(H3,21,25,29,30)/p+1/t6?,8?,12?,16?,19-,20?/m1/s1.

What are the key properties of [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium?

[(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium has a molecular weight of 445.41 g/mol, XLogP of -0.41, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-9-carbamoyl-1,5,10,10a,11-pentahydroxy-5-methyl-8,12-dioxo-5a,6,6a,7,11,11a-hexahydrotetracen-2-yl]imino-iminoazanium is sourced from PubChem (CID 54750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).