bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate

C60H90F6N8O4 — CID 139157148

IUPACbis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O.[O-]/C(=N\c1cc2cccnc2c2ncccc12)C(F)(F)F.[O-]/C(=N\c1cc2cccnc2c2ncccc12)C(F)(F)F
InChIInChI=1S/2C16H36N.2C14H8F3N3O.2H2O/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*15-14(16,17)13(21)20-10-7-8-3-1-5-18-11(8)12-9(10)4-2-6-19-12;;/h2*5-16H2,1-4H3;2*1-7H,(H,20,21);2*1H2/q2*+1;;;;/p-2
InChIKeyYANXIRUQTQNMFY-UHFFFAOYSA-L
MW1101.42 g/mol
LogP13.83
Rot. Bonds26

About bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate

bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate (PubChem CID 139157148) has the molecular formula C60H90F6N8O4 and a molecular weight of 1101.42 g/mol. Its IUPAC name is bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate.

Molecular Properties

Compound Namebis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate
PubChem CID139157148
Molecular FormulaC60H90F6N8O4
Molecular Weight1101.42 g/mol
Exact Mass1100.70
IUPAC Namebis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O.[O-]/C(=N\c1cc2cccnc2c2ncccc12)C(F)(F)F.[O-]/C(=N\c1cc2cccnc2c2ncccc12)C(F)(F)F
InChIInChI=1S/2C16H36N.2C14H8F3N3O.2H2O/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*15-14(16,17)13(21)20-10-7-8-3-1-5-18-11(8)12-9(10)4-2-6-19-12;;/h2*5-16H2,1-4H3;2*1-7H,(H,20,21);2*1H2/q2*+1;;;;/p-2
InChIKeyYANXIRUQTQNMFY-UHFFFAOYSA-L
XLogP13.83
TPSA185.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.42
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline ferrous perchlorate
CID 84537
Eilatine
CID 149352
Pyrazino[2,3-f][1,10]phenanthroline
CID 11765072
1,10-Phenanthroline ferrous sulfate
CID 84567
2-Methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline
CID 2885420
Bis(1,10-phenanthroline)copper(2+)
CID 146186
Tris(1,10-phenanthroline)iron(2+)
CID 84602
2,12,15-Triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene
CID 46209728
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-amine
CID 52937216
3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
CID 52937217
3-(4-ethylpiperazin-1-yl)-N-(4-fluorobenzyl)-7-(trifluoromethyl)quinolin-5-amine
CID 50997100
Tris(bipyridine)ruthenium(II) chloride hexahydrate
CID 170850

Frequently Asked Questions

What is the IUPAC name of bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate?
The IUPAC name of bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate (CID 139157148) is bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate.
What is the SMILES notation for bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate?
The canonical SMILES for bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.O.[O-]/C(=N\c1cc2cccnc2c2ncccc12)C(F)(F)F.[O-]/C(=N\c1cc2cccnc2c2ncccc12)C(F)(F)F.
What is the InChIKey of bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate?
The InChIKey is YANXIRUQTQNMFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.2C14H8F3N3O.2H2O/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*15-14(16,17)13(21)20-10-7-8-3-1-5-18-11(8)12-9(10)4-2-6-19-12;;/h2*5-16H2,1-4H3;2*1-7H,(H,20,21);2*1H2/q2*+1;;;;/p-2.
What are the key properties of bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate?
bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate has a molecular weight of 1101.42 g/mol, XLogP of 13.83, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetrabutylazanium);bis(2,2,2-trifluoro-N-(1,10-phenanthrolin-5-yl)ethanimidate);dihydrate is sourced from PubChem (CID 139157148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).