2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium

C32H48NO6STl — CID 142241498

About 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium

2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium (PubChem CID 142241498) has the molecular formula C32H48NO6STl and a molecular weight of 779.19 g/mol. Its IUPAC name is 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium
• PubChem CID: 142241498
• Molecular Formula: C32H48NO6STl
• Molecular Weight: 779.19 g/mol
• Exact Mass: 779.29
• IUPAC Name: 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[Tl])cc2)[C@H]1O
• InChI: InChI=1S/C32H48NO6S.Tl/c1-6-9-17-32(18-10-7-2)24-40(35,36)29-16-13-26(33(4)5)23-28(29)30(31(32)34)25-11-14-27(15-12-25)39-22-21-38-20-19-37-8-3;/h11-16,23,30-31,34H,3,6-10,17-22,24H2,1-2,4-5H3;/t30-,31-;/m1./s1
• InChIKey: NKEGRHRBBUFHOB-XBPPRYKJSA-N
• XLogP: 5.40
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.19
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium?

The IUPAC name of 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium (CID 142241498) is 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium.

What is the SMILES notation for 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium?

The canonical SMILES for 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[Tl])cc2)[C@H]1O.

What is the InChIKey of 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium?

The InChIKey is NKEGRHRBBUFHOB-XBPPRYKJSA-N. The full InChI is InChI=1S/C32H48NO6S.Tl/c1-6-9-17-32(18-10-7-2)24-40(35,36)29-16-13-26(33(4)5)23-28(29)30(31(32)34)25-11-14-27(15-12-25)39-22-21-38-20-19-37-8-3;/h11-16,23,30-31,34H,3,6-10,17-22,24H2,1-2,4-5H3;/t30-,31-;/m1./s1.

What are the key properties of 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium?

2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium has a molecular weight of 779.19 g/mol, XLogP of 5.40, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium is sourced from PubChem (CID 142241498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).