N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)

C57H63F9N8O9 — CID 162654941

IUPACN-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C51H60N8O3.3C2HF3O2/c1-38-33-42(15-6-5-13-40-20-23-44(24-21-40)55(3)4)34-39(2)58(38)32-28-52-49(60)25-22-43-35-57(37-53-43)29-12-11-14-41-26-30-56(31-27-41)36-50(61)59-47-18-9-7-16-45(47)51(62)54-46-17-8-10-19-48(46)59;3*3-2(4,5)1(6)7/h5-10,13,15-21,23-24,33-35,37,41H,11-12,14,22,25-32,36H2,1-4H3,(H-,52,54,60,62);3*(H,6,7)
InChIKeyFYAXJKADJJRRRN-UHFFFAOYSA-N
MW1175.16 g/mol
LogP8.71
Rot. Bonds17

About N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)

N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162654941) has the molecular formula C57H63F9N8O9 and a molecular weight of 1175.16 g/mol. Its IUPAC name is N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID162654941
Molecular FormulaC57H63F9N8O9
Molecular Weight1175.16 g/mol
Exact Mass1174.46
IUPAC NameN-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C51H60N8O3.3C2HF3O2/c1-38-33-42(15-6-5-13-40-20-23-44(24-21-40)55(3)4)34-39(2)58(38)32-28-52-49(60)25-22-43-35-57(37-53-43)29-12-11-14-41-26-30-56(31-27-41)36-50(61)59-47-18-9-7-16-45(47)51(62)54-46-17-8-10-19-48(46)59;3*3-2(4,5)1(6)7/h5-10,13,15-21,23-24,33-35,37,41H,11-12,14,22,25-32,36H2,1-4H3,(H-,52,54,60,62);3*(H,6,7)
InChIKeyFYAXJKADJJRRRN-UHFFFAOYSA-N
XLogP8.71
TPSA221.42 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.16
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) (CID 162654941) is N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) is Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FYAXJKADJJRRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N8O3.3C2HF3O2/c1-38-33-42(15-6-5-13-40-20-23-44(24-21-40)55(3)4)34-39(2)58(38)32-28-52-49(60)25-22-43-35-57(37-53-43)29-12-11-14-41-26-30-56(31-27-41)36-50(61)59-47-18-9-7-16-45(47)51(62)54-46-17-8-10-19-48(46)59;3*3-2(4,5)1(6)7/h5-10,13,15-21,23-24,33-35,37,41H,11-12,14,22,25-32,36H2,1-4H3,(H-,52,54,60,62);3*(H,6,7).
What are the key properties of N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid)?
N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1175.16 g/mol, XLogP of 8.71, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]-3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]imidazol-4-yl]propanamide;2,2,2-trifluoroacetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162654941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).