[5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium

C37H60N3O4S+ — CID 67455391

About [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium

[5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium (PubChem CID 67455391) has the molecular formula C37H60N3O4S+ and a molecular weight of 642.97 g/mol. Its IUPAC name is [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium.

Molecular Properties

• Compound Name: [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium
• PubChem CID: 67455391
• Molecular Formula: C37H60N3O4S+
• Molecular Weight: 642.97 g/mol
• Exact Mass: 642.43
• IUPAC Name: [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)C1O
• InChI: InChI=1S/C37H59N3O4S/c1-8-13-23-37(24-14-9-2)28-45(43,44)33-22-21-31(39(6)7)27-32(33)35(36(37)42)29-18-17-19-30(26-29)38-34(41)20-15-16-25-40(10-3,11-4)12-5/h17-19,21-22,26-27,35-36,42H,8-16,20,23-25,28H2,1-7H3/p+1
• InChIKey: UFIAGUICOZKHHJ-UHFFFAOYSA-O
• XLogP: 7.38
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.97
LogP ≤ 5	7.38
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium (CID 67455391) is [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium.

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

The canonical SMILES for [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)C1O.

What is the InChIKey of [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium?

The InChIKey is UFIAGUICOZKHHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H59N3O4S/c1-8-13-23-37(24-14-9-2)28-45(43,44)33-22-21-31(39(6)7)27-32(33)35(36(37)42)29-18-17-19-30(26-29)38-34(41)20-15-16-25-40(10-3,11-4)12-5/h17-19,21-22,26-27,35-36,42H,8-16,20,23-25,28H2,1-7H3/p+1.

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

[5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium has a molecular weight of 642.97 g/mol, XLogP of 7.38, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium is sourced from PubChem (CID 67455391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).