2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate

C32H33F3N2O7 — CID 23645170

About 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate

2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate (PubChem CID 23645170) has the molecular formula C32H33F3N2O7 and a molecular weight of 614.62 g/mol. Its IUPAC name is 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
• PubChem CID: 23645170
• Molecular Formula: C32H33F3N2O7
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
• SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCN1C(=O)c3ccccc3C1=O)=C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H33N2O5.C2HF3O2/c1-36-24-11-10-20-19-31(17-14-30-13-12-21(33)18-25(30)37-27(24)26(20)30)15-6-2-3-7-16-32-28(34)22-8-4-5-9-23(22)29(32)35;3-2(4,5)1(6)7/h4-5,8-13,19,21,25,33H,2-3,6-7,14-18H2,1H3;(H,6,7)/q+1;/p-1/t21-,25-,30-;/m0./s1
• InChIKey: OJMXJDXELPTNRU-FHYOXSMHSA-M
• XLogP: 3.01
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?

The IUPAC name of 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate (CID 23645170) is 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCN1C(=O)c3ccccc3C1=O)=C2.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?

The InChIKey is OJMXJDXELPTNRU-FHYOXSMHSA-M. The full InChI is InChI=1S/C30H33N2O5.C2HF3O2/c1-36-24-11-10-20-19-31(17-14-30-13-12-21(33)18-25(30)37-27(24)26(20)30)15-6-2-3-7-16-32-28(34)22-8-4-5-9-23(22)29(32)35;3-2(4,5)1(6)7/h4-5,8-13,19,21,25,33H,2-3,6-7,14-18H2,1H3;(H,6,7)/q+1;/p-1/t21-,25-,30-;/m0./s1.

What are the key properties of 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate?

2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate has a molecular weight of 614.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 23645170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).