2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate

C30H35F3N2O6 — CID 68509110

About 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate

2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68509110) has the molecular formula C30H35F3N2O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 68509110
• Molecular Formula: C30H35F3N2O6
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: C[NH+](C)CCO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H34N2O4.C2HF3O2/c1-29(2)14-15-33-21-17-30-24-16-20(28(31)32)12-13-22(24)26(19-8-4-3-5-9-19)27(30)23-10-6-7-11-25(23)34-18-21;3-2(4,5)1(6)7/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,32);(H,6,7)/t21-;/m0./s1
• InChIKey: QLMJNPJMIBGJPQ-BOXHHOBZSA-N
• XLogP: 3.27
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate (CID 68509110) is 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate is C[NH+](C)CCO[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is QLMJNPJMIBGJPQ-BOXHHOBZSA-N. The full InChI is InChI=1S/C28H34N2O4.C2HF3O2/c1-29(2)14-15-33-21-17-30-24-16-20(28(31)32)12-13-22(24)26(19-8-4-3-5-9-19)27(30)23-10-6-7-11-25(23)34-18-21;3-2(4,5)1(6)7/h6-7,10-13,16,19,21H,3-5,8-9,14-15,17-18H2,1-2H3,(H,31,32);(H,6,7)/t21-;/m0./s1.

What are the key properties of 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate?

2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 576.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68509110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).