manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate

C20H40MnN7S2-7 — CID 158462328

IUPACmanganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate
SMILESC1CCC2[N-]CC[N-][C@@H]3CCCC[C@H]3[N-]CC[N-]CC[N-]C2C1.[H][H].[H][H].[H][H].[H][H].[Mn].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C18H32N5.2CNS.Mn.4H2/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;2*2-1-3;;;;;/h15-18H,1-14H2;;;;4*1H/q-5;2*-1;;;;;/t15-,16?,17-,18?;;;;;;;/m1......./s1
InChIKeyJOFLGMWOZGCQRO-NXXBZOPTSA-N
MW497.66 g/mol
LogP6.79
Rot. Bonds

About manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate

manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate (PubChem CID 158462328) has the molecular formula C20H40MnN7S2-7 and a molecular weight of 497.66 g/mol. Its IUPAC name is manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate.

Molecular Properties

Compound Namemanganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate
PubChem CID158462328
Molecular FormulaC20H40MnN7S2-7
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Namemanganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate
SMILESC1CCC2[N-]CC[N-][C@@H]3CCCC[C@H]3[N-]CC[N-]CC[N-]C2C1.[H][H].[H][H].[H][H].[H][H].[Mn].[N-]=C=S.[N-]=C=S
InChIInChI=1S/C18H32N5.2CNS.Mn.4H2/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;2*2-1-3;;;;;/h15-18H,1-14H2;;;;4*1H/q-5;2*-1;;;;;/t15-,16?,17-,18?;;;;;;;/m1......./s1
InChIKeyJOFLGMWOZGCQRO-NXXBZOPTSA-N
XLogP6.79
TPSA115.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate 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

cobalt;bis(piperidin-1-ide);diisothiocyanate
CID 54610742
bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate
CID 59557483
copper;bis(2-piperidin-1-id-2-ylpiperidin-1-ide);sulfuric acid
CID 54610798
magnesium bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ide)
CID 11033935
dichloromanganese;3-[(1R,4S,7R,10S,15R)-7,10-dimethyl-2,5,8,11,14-pentazanidabicyclo[13.4.0]nonadecan-4-yl]propan-1-amine
CID 58595898
potassium piperidin-1-id-4-amine
CID 162754508
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ide;2-methylpropane;uranium(2+)
CID 59783806
magnesium;diisothiocyanate;tetrahydrate
CID 172682678
calcium;diisothiocyanate;tetrahydrate
CID 139206408
nickel(2+);1,4,8,11-tetrazanidacyclopentadecane
CID 50896977
molecular hydrogen;1,1,2-trimethylsilinane
CID 174301801
3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1,5-diide
CID 145007707

Frequently Asked Questions

What is the IUPAC name of manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate?
The IUPAC name of manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate (CID 158462328) is manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate.
What is the SMILES notation for manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate?
The canonical SMILES for manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate is C1CCC2[N-]CC[N-][C@@H]3CCCC[C@H]3[N-]CC[N-]CC[N-]C2C1.[H][H].[H][H].[H][H].[H][H].[Mn].[N-]=C=S.[N-]=C=S.
What is the InChIKey of manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate?
The InChIKey is JOFLGMWOZGCQRO-NXXBZOPTSA-N. The full InChI is InChI=1S/C18H32N5.2CNS.Mn.4H2/c1-3-7-17-15(5-1)20-11-9-19-10-12-21-16-6-2-4-8-18(16)23-14-13-22-17;2*2-1-3;;;;;/h15-18H,1-14H2;;;;4*1H/q-5;2*-1;;;;;/t15-,16?,17-,18?;;;;;;;/m1......./s1.
What are the key properties of manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate?
manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate has a molecular weight of 497.66 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for manganese;molecular hydrogen;(6R,11R)-2,5,12,15,18-pentazanidatricyclo[17.4.0.06,11]tricosane;diisothiocyanate is sourced from PubChem (CID 158462328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).