bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)

C68H66F6N4O10S2 — CID 140572966

IUPACbis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NCc1ccccc1)c1csc3ccccc13)C2)c1ccccc1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NCc1ccccc1)c1csc3ccccc13)C2)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C32H33N2O3S.2C2HF3O2/c2*35-28(24-11-5-2-6-12-24)20-34-17-15-25(16-18-34)29(21-34)37-32(36)31(33-19-23-9-3-1-4-10-23)27-22-38-30-14-8-7-13-26(27)30;2*3-2(4,5)1(6)7/h2*1-14,22,25,29,31,33H,15-21H2;2*(H,6,7)/q2*+1;;/p-2/t2*25?,29-,31?,34?;;/m00../s1
InChIKeyANLHZRFAZMELAX-LWZXJFLASA-L
MW1277.42 g/mol
LogP10.13
Rot. Bonds18

About bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)

bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate) (PubChem CID 140572966) has the molecular formula C68H66F6N4O10S2 and a molecular weight of 1277.42 g/mol. Its IUPAC name is bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)
PubChem CID140572966
Molecular FormulaC68H66F6N4O10S2
Molecular Weight1277.42 g/mol
Exact Mass1276.41
IUPAC Namebis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NCc1ccccc1)c1csc3ccccc13)C2)c1ccccc1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NCc1ccccc1)c1csc3ccccc13)C2)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C32H33N2O3S.2C2HF3O2/c2*35-28(24-11-5-2-6-12-24)20-34-17-15-25(16-18-34)29(21-34)37-32(36)31(33-19-23-9-3-1-4-10-23)27-22-38-30-14-8-7-13-26(27)30;2*3-2(4,5)1(6)7/h2*1-14,22,25,29,31,33H,15-21H2;2*(H,6,7)/q2*+1;;/p-2/t2*25?,29-,31?,34?;;/m00../s1
InChIKeyANLHZRFAZMELAX-LWZXJFLASA-L
XLogP10.13
TPSA191.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.42
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate) (CID 140572966) is bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate) is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NCc1ccccc1)c1csc3ccccc13)C2)c1ccccc1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(NCc1ccccc1)c1csc3ccccc13)C2)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)?
The InChIKey is ANLHZRFAZMELAX-LWZXJFLASA-L. The full InChI is InChI=1S/2C32H33N2O3S.2C2HF3O2/c2*35-28(24-11-5-2-6-12-24)20-34-17-15-25(16-18-34)29(21-34)37-32(36)31(33-19-23-9-3-1-4-10-23)27-22-38-30-14-8-7-13-26(27)30;2*3-2(4,5)1(6)7/h2*1-14,22,25,29,31,33H,15-21H2;2*(H,6,7)/q2*+1;;/p-2/t2*25?,29-,31?,34?;;/m00../s1.
What are the key properties of bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate)?
bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1277.42 g/mol, XLogP of 10.13, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(1-benzothiophen-3-yl)-2-(benzylamino)acetate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 140572966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).