dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate

C21H19Cl2Cs2F6N7O10S — CID 159969570

IUPACdicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate
SMILESCCOS(=O)(=O)C(F)(F)F.NC1=NCc2c([N+](=O)[O-])ccc(Cl)c21.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C9H6ClF3N4O2.C8H6ClN3O2.C3H5F3O3S.CH2O3.2Cs.H/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;9-5-1-2-6(12(13)14)4-3-11-8(10)7(4)5;1-2-9-10(7,8)3(4,5)6;2-1-4-3;;;/h1-2H,3H2,(H2,14,15);1-2H,3H2,(H2,10,11);2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyAEEYILNSJXFBMC-UHFFFAOYSA-M
MW1012.19 g/mol
LogP-2.36
Rot. Bonds6

About dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate

dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate (PubChem CID 159969570) has the molecular formula C21H19Cl2Cs2F6N7O10S and a molecular weight of 1012.19 g/mol. Its IUPAC name is dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate
PubChem CID159969570
Molecular FormulaC21H19Cl2Cs2F6N7O10S
Molecular Weight1012.19 g/mol
Exact Mass1010.83
IUPAC Namedicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate
SMILESCCOS(=O)(=O)C(F)(F)F.NC1=NCc2c([N+](=O)[O-])ccc(Cl)c21.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C9H6ClF3N4O2.C8H6ClN3O2.C3H5F3O3S.CH2O3.2Cs.H/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;9-5-1-2-6(12(13)14)4-3-11-8(10)7(4)5;1-2-9-10(7,8)3(4,5)6;2-1-4-3;;;/h1-2H,3H2,(H2,14,15);1-2H,3H2,(H2,10,11);2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyAEEYILNSJXFBMC-UHFFFAOYSA-M
XLogP-2.36
TPSA261.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.19
LogP ≤ 5-2.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate?
The IUPAC name of dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate (CID 159969570) is dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate.
What is the SMILES notation for dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate?
The canonical SMILES for dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate is CCOS(=O)(=O)C(F)(F)F.NC1=NCc2c([N+](=O)[O-])ccc(Cl)c21.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate?
The InChIKey is AEEYILNSJXFBMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClF3N4O2.C8H6ClN3O2.C3H5F3O3S.CH2O3.2Cs.H/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;9-5-1-2-6(12(13)14)4-3-11-8(10)7(4)5;1-2-9-10(7,8)3(4,5)6;2-1-4-3;;;/h1-2H,3H2,(H2,14,15);1-2H,3H2,(H2,10,11);2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate?
dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate has a molecular weight of 1012.19 g/mol, XLogP of -2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;7-chloro-4-nitro-3H-isoindol-1-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;oxido formate is sourced from PubChem (CID 159969570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).