zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

C36H44F6N6O6S2Zn — CID 139090116

IUPACzinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
SMILESCN(Cc1ccccn1)[C@H]1CCCC[C@@H]1N(C)Cc1ccccn1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C20H28N4.C14H16N2.2CHF3O3S.Zn/c1-23(15-17-9-5-7-13-21-17)19-11-3-4-12-20(19)24(2)16-18-10-6-8-14-22-18;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*2-1(3,4)8(5,6)7;/h5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;1-10,13-14H,15-16H2;2*(H,5,6,7);/q;;;;+2/p-2/t19-,20-;13-,14-;;;/m00.../s1
InChIKeyALJGRSFQPWRZQG-DRLZJIRNSA-L
MW900.30 g/mol
LogP5.84
Rot. Bonds9

About zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (PubChem CID 139090116) has the molecular formula C36H44F6N6O6S2Zn and a molecular weight of 900.30 g/mol. Its IUPAC name is zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
PubChem CID139090116
Molecular FormulaC36H44F6N6O6S2Zn
Molecular Weight900.30 g/mol
Exact Mass898.20
IUPAC Namezinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
SMILESCN(Cc1ccccn1)[C@H]1CCCC[C@@H]1N(C)Cc1ccccn1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C20H28N4.C14H16N2.2CHF3O3S.Zn/c1-23(15-17-9-5-7-13-21-17)19-11-3-4-12-20(19)24(2)16-18-10-6-8-14-22-18;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*2-1(3,4)8(5,6)7;/h5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;1-10,13-14H,15-16H2;2*(H,5,6,7);/q;;;;+2/p-2/t19-,20-;13-,14-;;;/m00.../s1
InChIKeyALJGRSFQPWRZQG-DRLZJIRNSA-L
XLogP5.84
TPSA198.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.30
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) 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

zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53393123
2-(aminomethyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclobutan-1-amine
CID 80999490
3-amino-N,2-dimethyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 119958567
cis-(1R,2S)-N,2-dimethyl-N-[[4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]cyclohexan-1-amine
CID 59989994
dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)
CID 139140427
4-[methyl(pyridin-2-ylmethyl)amino]cyclohexane-1-carboxylic acid
CID 115149112
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
1-cyclohexyl-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 104750407
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
cis-(1S,2R)-2-[propan-2-yl(pyridin-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93378868
2-amino-N-cyclopropyl-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 54869781

Frequently Asked Questions

What is the IUPAC name of zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (CID 139090116) is zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is CN(Cc1ccccn1)[C@H]1CCCC[C@@H]1N(C)Cc1ccccn1.N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].
What is the InChIKey of zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
The InChIKey is ALJGRSFQPWRZQG-DRLZJIRNSA-L. The full InChI is InChI=1S/C20H28N4.C14H16N2.2CHF3O3S.Zn/c1-23(15-17-9-5-7-13-21-17)19-11-3-4-12-20(19)24(2)16-18-10-6-8-14-22-18;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*2-1(3,4)8(5,6)7;/h5-10,13-14,19-20H,3-4,11-12,15-16H2,1-2H3;1-10,13-14H,15-16H2;2*(H,5,6,7);/q;;;;+2/p-2/t19-,20-;13-,14-;;;/m00.../s1.
What are the key properties of zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) has a molecular weight of 900.30 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139090116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).