N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C35H54F3N6O2+ — CID 177204146

IUPACN-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC(C)[N+](C)(C)[C@H](C)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C35H54F3N6O2/c1-8-10-12-33(39-15-11-16-43-30-18-28(34(43)45)22-46-23-30)31(35(36,37)38)19-40-26(5)41-32-14-13-29(17-27(32)9-2)42-20-24(3)44(6,7)25(4)21-42/h12-14,17,19,24-25,28,30,39H,8-11,15-16,18,20-23H2,1-7H3,(H,40,41)/q+1/b31-19+,33-12-/t24-,25?,28?,30?/m1/s1
InChIKeySWSRFGYDFPGCNJ-HLVUARQDSA-N
MW647.85 g/mol
LogP6.11
Rot. Bonds12

About N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204146) has the molecular formula C35H54F3N6O2+ and a molecular weight of 647.85 g/mol. Its IUPAC name is N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID177204146
Molecular FormulaC35H54F3N6O2+
Molecular Weight647.85 g/mol
Exact Mass647.43
IUPAC NameN-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC(C)[N+](C)(C)[C@H](C)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C35H54F3N6O2/c1-8-10-12-33(39-15-11-16-43-30-18-28(34(43)45)22-46-23-30)31(35(36,37)38)19-40-26(5)41-32-14-13-29(17-27(32)9-2)42-20-24(3)44(6,7)25(4)21-42/h12-14,17,19,24-25,28,30,39H,8-11,15-16,18,20-23H2,1-7H3,(H,40,41)/q+1/b31-19+,33-12-/t24-,25?,28?,30?/m1/s1
InChIKeySWSRFGYDFPGCNJ-HLVUARQDSA-N
XLogP6.11
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204146) is N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC(C)[N+](C)(C)[C@H](C)C2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is SWSRFGYDFPGCNJ-HLVUARQDSA-N. The full InChI is InChI=1S/C35H54F3N6O2/c1-8-10-12-33(39-15-11-16-43-30-18-28(34(43)45)22-46-23-30)31(35(36,37)38)19-40-26(5)41-32-14-13-29(17-27(32)9-2)42-20-24(3)44(6,7)25(4)21-42/h12-14,17,19,24-25,28,30,39H,8-11,15-16,18,20-23H2,1-7H3,(H,40,41)/q+1/b31-19+,33-12-/t24-,25?,28?,30?/m1/s1.
What are the key properties of N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 647.85 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-[(3R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).