(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide

C32H44IN3O3S — CID 11520353

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide (PubChem CID 11520353) has the molecular formula C32H44IN3O3S and a molecular weight of 677.69 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide.

Molecular Properties

• Compound Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide
• PubChem CID: 11520353
• Molecular Formula: C32H44IN3O3S
• Molecular Weight: 677.69 g/mol
• Exact Mass: 677.21
• IUPAC Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(Nc3cc[n+](C)cc3)c2)[C@H]1O.[I-]
• InChI: InChI=1S/C32H43N3O3S.HI/c1-6-8-17-32(18-9-7-2)23-39(37,38)29-14-13-27(34(3)4)22-28(29)30(31(32)36)24-11-10-12-26(21-24)33-25-15-19-35(5)20-16-25;/h10-16,19-22,30-31,36H,6-9,17-18,23H2,1-5H3;1H/t30-,31-;/m1./s1
• InChIKey: PEIHMPLCSDXHJN-XBPPRYKJSA-N
• XLogP: 2.97
• TPSA: 73.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.69
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide?

The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide (CID 11520353) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide.

What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide?

The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(Nc3cc[n+](C)cc3)c2)[C@H]1O.[I-].

What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide?

The InChIKey is PEIHMPLCSDXHJN-XBPPRYKJSA-N. The full InChI is InChI=1S/C32H43N3O3S.HI/c1-6-8-17-32(18-9-7-2)23-39(37,38)29-14-13-27(34(3)4)22-28(29)30(31(32)36)24-11-10-12-26(21-24)33-25-15-19-35(5)20-16-25;/h10-16,19-22,30-31,36H,6-9,17-18,23H2,1-5H3;1H/t30-,31-;/m1./s1.

What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide?

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide has a molecular weight of 677.69 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide is sourced from PubChem (CID 11520353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).