dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium

C11H17Cl3N5O4+ — CID 7032680

About dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium

dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium (PubChem CID 7032680) has the molecular formula C11H17Cl3N5O4+ and a molecular weight of 389.65 g/mol. Its IUPAC name is dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium
• PubChem CID: 7032680
• Molecular Formula: C11H17Cl3N5O4+
• Molecular Weight: 389.65 g/mol
• Exact Mass: 388.03
• IUPAC Name: dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H]([NH+](C)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H16Cl3N5O4/c1-7-15-6-8(19(21)22)18(7)4-5-23-10(20)16-9(17(2)3)11(12,13)14/h6,9H,4-5H2,1-3H3,(H,16,20)/p+1/t9-/m0/s1
• InChIKey: YONGJIFOGUEUNJ-VIFPVBQESA-O
• XLogP: 0.67
• TPSA: 103.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.65
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium?

The IUPAC name of dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium (CID 7032680) is dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium.

What is the SMILES notation for dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium?

The canonical SMILES for dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium is Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H]([NH+](C)C)C(Cl)(Cl)Cl.

What is the InChIKey of dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium?

The InChIKey is YONGJIFOGUEUNJ-VIFPVBQESA-O. The full InChI is InChI=1S/C11H16Cl3N5O4/c1-7-15-6-8(19(21)22)18(7)4-5-23-10(20)16-9(17(2)3)11(12,13)14/h6,9H,4-5H2,1-3H3,(H,16,20)/p+1/t9-/m0/s1.

What are the key properties of dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium?

dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium has a molecular weight of 389.65 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(1S)-2,2,2-trichloro-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]ethyl]azanium is sourced from PubChem (CID 7032680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).