4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate

C14H34B2F8MnN4O2 — CID 12011743

IUPAC4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate
SMILESCN1CCCN2CCN(C)CCCN(CC1)CC2.F[B-](F)(F)F.F[B-](F)(F)F.O.O.[Mn+2]
InChIInChI=1S/C14H30N4.2BF4.Mn.2H2O/c1-15-5-3-7-18-12-10-16(2)6-4-8-17(11-9-15)13-14-18;2*2-1(3,4)5;;;/h3-14H2,1-2H3;;;;2*1H2/q;2*-1;+2;;
InChIKeyWAZMYMRJARMSEH-UHFFFAOYSA-N
MW519.00 g/mol
LogP1.21
Rot. Bonds

About 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate

4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate (PubChem CID 12011743) has the molecular formula C14H34B2F8MnN4O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate.

Molecular Properties

Compound Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate
PubChem CID12011743
Molecular FormulaC14H34B2F8MnN4O2
Molecular Weight519.00 g/mol
Exact Mass519.21
IUPAC Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate
SMILESCN1CCCN2CCN(C)CCCN(CC1)CC2.F[B-](F)(F)F.F[B-](F)(F)F.O.O.[Mn+2]
InChIInChI=1S/C14H30N4.2BF4.Mn.2H2O/c1-15-5-3-7-18-12-10-16(2)6-4-8-17(11-9-15)13-14-18;2*2-1(3,4)5;;;/h3-14H2,1-2H3;;;;2*1H2/q;2*-1;+2;;
InChIKeyWAZMYMRJARMSEH-UHFFFAOYSA-N
XLogP1.21
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,11-Dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate
CID 12106453
4,11-Dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate
CID 12011740
4,11-Dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate
CID 16050036

Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate?
The IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate (CID 12011743) is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate.
What is the SMILES notation for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate?
The canonical SMILES for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate is CN1CCCN2CCN(C)CCCN(CC1)CC2.F[B-](F)(F)F.F[B-](F)(F)F.O.O.[Mn+2].
What is the InChIKey of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate?
The InChIKey is WAZMYMRJARMSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.2BF4.Mn.2H2O/c1-15-5-3-7-18-12-10-16(2)6-4-8-17(11-9-15)13-14-18;2*2-1(3,4)5;;;/h3-14H2,1-2H3;;;;2*1H2/q;2*-1;+2;;.
What are the key properties of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate?
4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate has a molecular weight of 519.00 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate is sourced from PubChem (CID 12011743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).