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

C14H34F12MnN4O2P2 — CID 12011740

IUPAC4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate
SMILESCN1CCCN2CCN(C)CCCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[Mn+2]
InChIInChI=1S/C14H30N4.2F6P.Mn.2H2O/c1-15-5-3-7-18-12-10-16(2)6-4-8-17(11-9-15)13-14-18;2*1-7(2,3,4,5)6;;;/h3-14H2,1-2H3;;;;2*1H2/q;2*-1;+2;;
InChIKeyZAMKLOCTIATKPN-UHFFFAOYSA-N
MW635.31 g/mol
LogP5.37
Rot. Bonds

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

4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate (PubChem CID 12011740) has the molecular formula C14H34F12MnN4O2P2 and a molecular weight of 635.31 g/mol. Its IUPAC name is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate.

Molecular Properties

Compound Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate
PubChem CID12011740
Molecular FormulaC14H34F12MnN4O2P2
Molecular Weight635.31 g/mol
Exact Mass635.13
IUPAC Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate
SMILESCN1CCCN2CCN(C)CCCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[Mn+2]
InChIInChI=1S/C14H30N4.2F6P.Mn.2H2O/c1-15-5-3-7-18-12-10-16(2)6-4-8-17(11-9-15)13-14-18;2*1-7(2,3,4,5)6;;;/h3-14H2,1-2H3;;;;2*1H2/q;2*-1;+2;;
InChIKeyZAMKLOCTIATKPN-UHFFFAOYSA-N
XLogP5.37
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate?
The IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate (CID 12011740) is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate.
What is the SMILES notation for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate?
The canonical SMILES for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate is CN1CCCN2CCN(C)CCCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(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+);dihexafluorophosphate;dihydrate?
The InChIKey is ZAMKLOCTIATKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.2F6P.Mn.2H2O/c1-15-5-3-7-18-12-10-16(2)6-4-8-17(11-9-15)13-14-18;2*1-7(2,3,4,5)6;;;/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+);dihexafluorophosphate;dihydrate?
4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);dihexafluorophosphate;dihydrate has a molecular weight of 635.31 g/mol, XLogP of 5.37, 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+);dihexafluorophosphate;dihydrate is sourced from PubChem (CID 12011740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).