2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride

C16H28ClN5O7S2 — CID 54591176

About 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride

2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride (PubChem CID 54591176) has the molecular formula C16H28ClN5O7S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride
• PubChem CID: 54591176
• Molecular Formula: C16H28ClN5O7S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)OCCSSCCOC(=O)NCCN(C)C.Cl
• InChI: InChI=1S/C16H27N5O7S2.ClH/c1-13-18-12-14(21(24)25)20(13)6-7-27-16(23)28-9-11-30-29-10-8-26-15(22)17-4-5-19(2)3;/h12H,4-11H2,1-3H3,(H,17,22);1H
• InChIKey: RAGNRTPEJVKLFP-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 138.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride?

The IUPAC name of 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride (CID 54591176) is 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride.

What is the SMILES notation for 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride?

The canonical SMILES for 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride is Cc1ncc([N+](=O)[O-])n1CCOC(=O)OCCSSCCOC(=O)NCCN(C)C.Cl.

What is the InChIKey of 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride?

The InChIKey is RAGNRTPEJVKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O7S2.ClH/c1-13-18-12-14(21(24)25)20(13)6-7-27-16(23)28-9-11-30-29-10-8-26-15(22)17-4-5-19(2)3;/h12H,4-11H2,1-3H3,(H,17,22);1H.

What are the key properties of 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride?

2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride has a molecular weight of 502.02 g/mol, XLogP of 2.34, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dimethylamino)ethylcarbamoyloxy]ethyldisulfanyl]ethyl 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbonate;hydrochloride is sourced from PubChem (CID 54591176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).