tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C36H43F6N4O7+ — CID 162726580

IUPACtert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c2[n+]3c1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)C/C=C\CC3(C)CO2
InChIInChI=1S/C34H37F6N4O7.C2H6/c1-29(2,3)50-27(45)43(28(46)51-30(4,5)6)22-17-21(33(35,36)37)25-44-23(22)24-41-42-26(49-24)32(34(38,39)40,48-18-20-13-9-8-10-14-20)16-12-11-15-31(44,7)19-47-25;1-2/h8-14,17H,15-16,18-19H2,1-7H3;1-2H3/q+1;/b12-11-;
InChIKeyDAGNGZOORKJFJY-AFEZEDKISA-N
MW757.75 g/mol
LogP9.18
Rot. Bonds4

About tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 162726580) has the molecular formula C36H43F6N4O7+ and a molecular weight of 757.75 g/mol. Its IUPAC name is tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID162726580
Molecular FormulaC36H43F6N4O7+
Molecular Weight757.75 g/mol
Exact Mass757.30
IUPAC Nametert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c2[n+]3c1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)C/C=C\CC3(C)CO2
InChIInChI=1S/C34H37F6N4O7.C2H6/c1-29(2,3)50-27(45)43(28(46)51-30(4,5)6)22-17-21(33(35,36)37)25-44-23(22)24-41-42-26(49-24)32(34(38,39)40,48-18-20-13-9-8-10-14-20)16-12-11-15-31(44,7)19-47-25;1-2/h8-14,17H,15-16,18-19H2,1-7H3;1-2H3/q+1;/b12-11-;
InChIKeyDAGNGZOORKJFJY-AFEZEDKISA-N
XLogP9.18
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.75
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 162726580) is tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c2[n+]3c1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)C/C=C\CC3(C)CO2.
What is the InChIKey of tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is DAGNGZOORKJFJY-AFEZEDKISA-N. The full InChI is InChI=1S/C34H37F6N4O7.C2H6/c1-29(2,3)50-27(45)43(28(46)51-30(4,5)6)22-17-21(33(35,36)37)25-44-23(22)24-41-42-26(49-24)32(34(38,39)40,48-18-20-13-9-8-10-14-20)16-12-11-15-31(44,7)19-47-25;1-2/h8-14,17H,15-16,18-19H2,1-7H3;1-2H3/q+1;/b12-11-;.
What are the key properties of tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 757.75 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8E)-11-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diaza-18-azoniatetracyclo[9.6.1.12,5.014,18]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 162726580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).