pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate

C105H240B5N15O15 — CID 140523104

IUPACpentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate
SMILESC[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/15C7H16N.5BO3/c15*1-8(2)6-4-3-5-7-8;5*2-1(3)4/h15*3-7H2,1-2H3;;;;;/q15*+1;5*-3
InChIKeyKQJGCPHJJVDLRR-UHFFFAOYSA-N
MW2007.22 g/mol
LogP-1.04
Rot. Bonds

About pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate

pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate (PubChem CID 140523104) has the molecular formula C105H240B5N15O15 and a molecular weight of 2007.22 g/mol. Its IUPAC name is pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate.

Molecular Properties

Compound Namepentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate
PubChem CID140523104
Molecular FormulaC105H240B5N15O15
Molecular Weight2007.22 g/mol
Exact Mass2006.89
IUPAC Namepentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate
SMILESC[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/15C7H16N.5BO3/c15*1-8(2)6-4-3-5-7-8;5*2-1(3)4/h15*3-7H2,1-2H3;;;;;/q15*+1;5*-3
InChIKeyKQJGCPHJJVDLRR-UHFFFAOYSA-N
XLogP-1.04
TPSA345.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002007.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;bis(1,1-dimethylpiperidin-1-ium)
CID 67708683
1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
1,1-dimethyl-azoniacycloundecane iodide
CID 121010935
1,1-dimethylpiperidin-1-ium;ethane;uranium
CID 171513680
1,1-dimethylpyrrolidin-1-ium hydroxide
CID 21468512
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537
1-chloropropane;1,1-dimethylpiperidin-1-ium
CID 159746860
1,1-dimethylazetidin-1-ium;dihydroiodide
CID 146173684
1,1-dimethylpiperidin-1-ium;1-methylpyrrolidine;tungsten
CID 158402178
1,1-dimethylpyrrolidin-1-ium;methanol;tetrafluoroborate
CID 175569580
1,1-dimethylpyrrolidin-1-ium isocyanate
CID 66868489
1,1-dimethylaziridin-1-ium iodide
CID 88764737

Frequently Asked Questions

What is the IUPAC name of pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate?
The IUPAC name of pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate (CID 140523104) is pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate.
What is the SMILES notation for pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate?
The canonical SMILES for pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate is C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.C[N+]1(C)CCCCC1.[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate?
The InChIKey is KQJGCPHJJVDLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/15C7H16N.5BO3/c15*1-8(2)6-4-3-5-7-8;5*2-1(3)4/h15*3-7H2,1-2H3;;;;;/q15*+1;5*-3.
What are the key properties of pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate?
pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate has a molecular weight of 2007.22 g/mol, XLogP of -1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecakis(1,1-dimethylpiperidin-1-ium);pentaborate is sourced from PubChem (CID 140523104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).