4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate

C14H32F18MnN4O2P3 — CID 175809053

IUPAC4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate
SMILESCN1CCC(O)N2CCN(C)CCCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Mn+3]
InChIInChI=1S/C14H30N4O.3F6P.Mn.H2O/c1-15-5-3-6-17-10-8-16(2)7-4-14(19)18(12-9-15)13-11-17;3*1-7(2,3,4,5)6;;/h14,19H,3-13H2,1-2H3;;;;;1H2/q;3*-1;+3;
InChIKeyIIIJCBVLLHSHQK-UHFFFAOYSA-N
MW778.26 g/mol
LogP8.90
Rot. Bonds

About 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate

4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate (PubChem CID 175809053) has the molecular formula C14H32F18MnN4O2P3 and a molecular weight of 778.26 g/mol. Its IUPAC name is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate.

Molecular Properties

Compound Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate
PubChem CID175809053
Molecular FormulaC14H32F18MnN4O2P3
Molecular Weight778.26 g/mol
Exact Mass778.08
IUPAC Name4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate
SMILESCN1CCC(O)N2CCN(C)CCCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Mn+3]
InChIInChI=1S/C14H30N4O.3F6P.Mn.H2O/c1-15-5-3-6-17-10-8-16(2)7-4-14(19)18(12-9-15)13-11-17;3*1-7(2,3,4,5)6;;/h14,19H,3-13H2,1-2H3;;;;;1H2/q;3*-1;+3;
InChIKeyIIIJCBVLLHSHQK-UHFFFAOYSA-N
XLogP8.90
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.26
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate with MolForge

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

Launch Full Analysis

Related Compounds

copper-64;4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.5.2]pentadecane;dihydrate
CID 59094858
4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate
CID 12011743
CID 162293338
CID 162293338
4,7,13-trimethyl-1,4,7,10,13-pentazabicyclo[8.5.4]nonadecane
CID 59108275
manganese;tetrakis(1,4,7-trimethyl-1,4,7-triazonane);dihexafluorophosphate;hexahydrate
CID 159801250
dichloromanganese;4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 22969681
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
(4S)-1-methylazepan-4-ol
CID 29414429
(4S)-1-methylazepan-4-ol;hydrochloride
CID 175654046
cis-(1S,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 129365578
trans-(1R,2R)-2-(4-methylpiperazin-1-yl)cyclohexan-1-ol
CID 13447994

Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate?
The IUPAC name of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate (CID 175809053) is 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate.
What is the SMILES notation for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate?
The canonical SMILES for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate is CN1CCC(O)N2CCN(C)CCCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.[Mn+3].
What is the InChIKey of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate?
The InChIKey is IIIJCBVLLHSHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.3F6P.Mn.H2O/c1-15-5-3-6-17-10-8-16(2)7-4-14(19)18(12-9-15)13-11-17;3*1-7(2,3,4,5)6;;/h14,19H,3-13H2,1-2H3;;;;;1H2/q;3*-1;+3;.
What are the key properties of 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate?
4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate has a molecular weight of 778.26 g/mol, XLogP of 8.90, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-7-ol;manganese(3+);trihexafluorophosphate;hydrate is sourced from PubChem (CID 175809053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).