2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide

C32H43BrN2O4S2 — CID 161141402

About 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide

2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide (PubChem CID 161141402) has the molecular formula C32H43BrN2O4S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide
• PubChem CID: 161141402
• Molecular Formula: C32H43BrN2O4S2
• Molecular Weight: 663.74 g/mol
• Exact Mass: 662.18
• IUPAC Name: 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide
• SMILES: CCCC[n+]1ccc(C(CSC(=S)c2ccccc2)CC(C)(C(=O)OCCOC)C(C)(C#N)CCC(C)=O)cc1.[Br-]
• InChI: InChI=1S/C32H43N2O4S2.BrH/c1-6-7-17-34-18-14-26(15-19-34)28(23-40-29(39)27-11-9-8-10-12-27)22-32(4,30(36)38-21-20-37-5)31(3,24-33)16-13-25(2)35;/h8-12,14-15,18-19,28H,6-7,13,16-17,20-23H2,1-5H3;1H/q+1;/p-1
• InChIKey: LSVBHBPBXREMMK-UHFFFAOYSA-M
• XLogP: 3.46
• TPSA: 80.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide?

The IUPAC name of 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide (CID 161141402) is 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide.

What is the SMILES notation for 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide?

The canonical SMILES for 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide is CCCC[n+]1ccc(C(CSC(=S)c2ccccc2)CC(C)(C(=O)OCCOC)C(C)(C#N)CCC(C)=O)cc1.[Br-].

What is the InChIKey of 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide?

The InChIKey is LSVBHBPBXREMMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43N2O4S2.BrH/c1-6-7-17-34-18-14-26(15-19-34)28(23-40-29(39)27-11-9-8-10-12-27)22-32(4,30(36)38-21-20-37-5)31(3,24-33)16-13-25(2)35;/h8-12,14-15,18-19,28H,6-7,13,16-17,20-23H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide?

2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide has a molecular weight of 663.74 g/mol, XLogP of 3.46, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[3-(benzenecarbonothioylsulfanyl)-2-(1-butylpyridin-1-ium-4-yl)propyl]-3-cyano-2,3-dimethyl-6-oxoheptanoate bromide is sourced from PubChem (CID 161141402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).