(3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride

C22H24Cl2N2O8 — CID 54721451

About (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride

(3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride (PubChem CID 54721451) has the molecular formula C22H24Cl2N2O8 and a molecular weight of 515.35 g/mol. Its IUPAC name is (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride.

Molecular Properties

• Compound Name: (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride
• PubChem CID: 54721451
• Molecular Formula: C22H24Cl2N2O8
• Molecular Weight: 515.35 g/mol
• Exact Mass: 514.09
• IUPAC Name: (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride
• SMILES: C[NH+](C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.[Cl-]
• InChI: InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);1H
• InChIKey: QYAPHLRPFNSDNH-UHFFFAOYSA-N
• XLogP: -4.13
• TPSA: 182.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride?

The IUPAC name of (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride (CID 54721451) is (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride.

What is the SMILES notation for (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride?

The canonical SMILES for (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride is C[NH+](C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12.[Cl-].

What is the InChIKey of (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride?

The InChIKey is QYAPHLRPFNSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);1H.

What are the key properties of (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride?

(3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride has a molecular weight of 515.35 g/mol, XLogP of -4.13, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-carbamoyl-10-chloro-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl)-dimethylazanium chloride is sourced from PubChem (CID 54721451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).