6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide

C46H61Br2F9N14O3 — CID 159308446

IUPAC6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide
SMILESCCN1CCN(CC)c2cc(/N=N/c3n(CCCNC(=O)C(F)(F)F)cc[n+]3CCCNC(=O)C(F)(F)F)ccc21.CCN1CCN(CC)c2cc(/N=N/c3ncc[nH]3)ccc21.O=C(CCCCBr)C(F)(F)F.[Br-]
InChIInChI=1S/C25H32F6N8O2.C15H20N6.C6H8BrF3O.BrH/c1-3-36-13-14-37(4-2)20-17-18(7-8-19(20)36)34-35-23-38(11-5-9-32-21(40)24(26,27)28)15-16-39(23)12-6-10-33-22(41)25(29,30)31;1-3-20-9-10-21(4-2)14-11-12(5-6-13(14)20)18-19-15-16-7-8-17-15;7-4-2-1-3-5(11)6(8,9)10;/h7-8,15-17H,3-6,9-14H2,1-2H3,(H-,32,33,40,41);5-8,11H,3-4,9-10H2,1-2H3,(H,16,17);1-4H2;1H/b;19-18+;;
InChIKeyDATBJZMYEGRSCE-WVOUBUHVSA-N
MW1188.88 g/mol
LogP7.17
Rot. Bonds20

About 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide

6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide (PubChem CID 159308446) has the molecular formula C46H61Br2F9N14O3 and a molecular weight of 1188.88 g/mol. Its IUPAC name is 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide.

Molecular Properties

Compound Name6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide
PubChem CID159308446
Molecular FormulaC46H61Br2F9N14O3
Molecular Weight1188.88 g/mol
Exact Mass1186.33
IUPAC Name6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide
SMILESCCN1CCN(CC)c2cc(/N=N/c3n(CCCNC(=O)C(F)(F)F)cc[n+]3CCCNC(=O)C(F)(F)F)ccc21.CCN1CCN(CC)c2cc(/N=N/c3ncc[nH]3)ccc21.O=C(CCCCBr)C(F)(F)F.[Br-]
InChIInChI=1S/C25H32F6N8O2.C15H20N6.C6H8BrF3O.BrH/c1-3-36-13-14-37(4-2)20-17-18(7-8-19(20)36)34-35-23-38(11-5-9-32-21(40)24(26,27)28)15-16-39(23)12-6-10-33-22(41)25(29,30)31;1-3-20-9-10-21(4-2)14-11-12(5-6-13(14)20)18-19-15-16-7-8-17-15;7-4-2-1-3-5(11)6(8,9)10;/h7-8,15-17H,3-6,9-14H2,1-2H3,(H-,32,33,40,41);5-8,11H,3-4,9-10H2,1-2H3,(H,16,17);1-4H2;1H/b;19-18+;;
InChIKeyDATBJZMYEGRSCE-WVOUBUHVSA-N
XLogP7.17
TPSA175.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.88
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide?
The IUPAC name of 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide (CID 159308446) is 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide.
What is the SMILES notation for 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide?
The canonical SMILES for 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide is CCN1CCN(CC)c2cc(/N=N/c3n(CCCNC(=O)C(F)(F)F)cc[n+]3CCCNC(=O)C(F)(F)F)ccc21.CCN1CCN(CC)c2cc(/N=N/c3ncc[nH]3)ccc21.O=C(CCCCBr)C(F)(F)F.[Br-].
What is the InChIKey of 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide?
The InChIKey is DATBJZMYEGRSCE-WVOUBUHVSA-N. The full InChI is InChI=1S/C25H32F6N8O2.C15H20N6.C6H8BrF3O.BrH/c1-3-36-13-14-37(4-2)20-17-18(7-8-19(20)36)34-35-23-38(11-5-9-32-21(40)24(26,27)28)15-16-39(23)12-6-10-33-22(41)25(29,30)31;1-3-20-9-10-21(4-2)14-11-12(5-6-13(14)20)18-19-15-16-7-8-17-15;7-4-2-1-3-5(11)6(8,9)10;/h7-8,15-17H,3-6,9-14H2,1-2H3,(H-,32,33,40,41);5-8,11H,3-4,9-10H2,1-2H3,(H,16,17);1-4H2;1H/b;19-18+;;.
What are the key properties of 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide?
6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide has a molecular weight of 1188.88 g/mol, XLogP of 7.17, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide is sourced from PubChem (CID 159308446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).