10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane

C28H44ClN2O6S+ — CID 163239941

About 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane

10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane (PubChem CID 163239941) has the molecular formula C28H44ClN2O6S+ and a molecular weight of 572.19 g/mol. Its IUPAC name is 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane.

Molecular Properties

• Compound Name: 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane
• PubChem CID: 163239941
• Molecular Formula: C28H44ClN2O6S+
• Molecular Weight: 572.19 g/mol
• Exact Mass: 571.26
• IUPAC Name: 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane
• SMILES: CC.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2N.O=C(O)CCCCCCCCCC[OH+]OCl
• InChI: InChI=1S/C15H16N2O2S.C11H21ClO4.C2H6/c1-10-7-8-12-14(9-10)20(18,19)17(2)13-6-4-3-5-11(13)15(12)16;12-16-15-10-8-6-4-2-1-3-5-7-9-11(13)14;1-2/h3-9,15H,16H2,1-2H3;1-10H2,(H,13,14);1-2H3/p+1
• InChIKey: ZOZGWFAFZOZGPM-UHFFFAOYSA-O
• XLogP: 6.40
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.19
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane?

The IUPAC name of 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane (CID 163239941) is 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane.

What is the SMILES notation for 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane?

The canonical SMILES for 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane is CC.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2N.O=C(O)CCCCCCCCCC[OH+]OCl.

What is the InChIKey of 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane?

The InChIKey is ZOZGWFAFZOZGPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O2S.C11H21ClO4.C2H6/c1-10-7-8-12-14(9-10)20(18,19)17(2)13-6-4-3-5-11(13)15(12)16;12-16-15-10-8-6-4-2-1-3-5-7-9-11(13)14;1-2/h3-9,15H,16H2,1-2H3;1-10H2,(H,13,14);1-2H3/p+1.

What are the key properties of 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane?

10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane has a molecular weight of 572.19 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-carboxydecyl(chlorooxy)oxidanium;3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;ethane is sourced from PubChem (CID 163239941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).