3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C32H43N2O3S+ — CID 20586223

About 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 20586223) has the molecular formula C32H43N2O3S+ and a molecular weight of 535.77 g/mol. Its IUPAC name is 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

• Compound Name: 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 20586223
• Molecular Formula: C32H43N2O3S+
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.30
• IUPAC Name: 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(C[n+]3ccccc3)c2)C1O
• InChI: InChI=1S/C32H43N2O3S/c1-5-7-17-32(18-8-6-2)24-38(36,37)29-16-15-27(33(3)4)22-28(29)30(31(32)35)26-14-12-13-25(21-26)23-34-19-10-9-11-20-34/h9-16,19-22,30-31,35H,5-8,17-18,23-24H2,1-4H3/q+1
• InChIKey: RIKIZALCOLNTKH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 61.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 20586223) is 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

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

The canonical SMILES for 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(C[n+]3ccccc3)c2)C1O.

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

The InChIKey is RIKIZALCOLNTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N2O3S/c1-5-7-17-32(18-8-6-2)24-38(36,37)29-16-15-27(33(3)4)22-28(29)30(31(32)35)26-14-12-13-25(21-26)23-34-19-10-9-11-20-34/h9-16,19-22,30-31,35H,5-8,17-18,23-24H2,1-4H3/q+1.

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

3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 535.77 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 20586223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).