octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)

C80H152B4F4N32O32 — CID 173309468

IUPACoctakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)
SMILESCCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C10H19N4O3.4BFO2/c8*1-5-16-10(15)17-9(13(2)3)14(4)8-12-7-6-11;4*2-1(3)4/h8*12H,5,7-8H2,1-4H3;;;;/q8*+1;4*-2
InChIKeyICLJAUGKLBEDNF-UHFFFAOYSA-N
MW2193.53 g/mol
LogP-11.03
Rot. Bonds32

About octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)

octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane) (PubChem CID 173309468) has the molecular formula C80H152B4F4N32O32 and a molecular weight of 2193.53 g/mol. Its IUPAC name is octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane).

Molecular Properties

Compound Nameoctakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)
PubChem CID173309468
Molecular FormulaC80H152B4F4N32O32
Molecular Weight2193.53 g/mol
Exact Mass2193.16
IUPAC Nameoctakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)
SMILESCCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C10H19N4O3.4BFO2/c8*1-5-16-10(15)17-9(13(2)3)14(4)8-12-7-6-11;4*2-1(3)4/h8*12H,5,7-8H2,1-4H3;;;;/q8*+1;4*-2
InChIKeyICLJAUGKLBEDNF-UHFFFAOYSA-N
XLogP-11.03
TPSA805.28 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds32
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.53
LogP ≤ 5-11.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tetrakis(fluoro(dioxido)borane);octakis([[fluoro(methyl)amino]-methoxymethylidene]-dimethylazanium)
CID 173272961
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
dimethylcarbamoyl ethyl carbonate
CID 139667668
CID 175796855
CID 175796855
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
ethoxycarbonyl 2-amino-2-oxoacetate
CID 174250262
[dimethylamino(ethoxy)methylidene]-dimethylazanium iodide
CID 87764274
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918
ethanol;ethyl methyl carbonate
CID 161101393
CID 175269376
CID 175269376
ethoxycarbonyl acetate
CID 169432619
N,N-diethylethanamine;ethyl methyl carbonate
CID 175445497

Frequently Asked Questions

What is the IUPAC name of octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)?
The IUPAC name of octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane) (CID 173309468) is octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane).
What is the SMILES notation for octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)?
The canonical SMILES for octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane) is CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.CCOC(=O)OC(N(C)CNCC#N)=[N+](C)C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)?
The InChIKey is ICLJAUGKLBEDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/8C10H19N4O3.4BFO2/c8*1-5-16-10(15)17-9(13(2)3)14(4)8-12-7-6-11;4*2-1(3)4/h8*12H,5,7-8H2,1-4H3;;;;/q8*+1;4*-2.
What are the key properties of octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane)?
octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane) has a molecular weight of 2193.53 g/mol, XLogP of -11.03, 32 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for octakis([[(cyanomethylamino)methyl-methylamino]-ethoxycarbonyloxymethylidene]-dimethylazanium);tetrakis(fluoro(dioxido)borane) is sourced from PubChem (CID 173309468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).