dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate

C80H100N4O4Zn2 — CID 139049326

About dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate

dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate (PubChem CID 139049326) has the molecular formula C80H100N4O4Zn2 and a molecular weight of 1312.48 g/mol. Its IUPAC name is dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate.

Molecular Properties

• Compound Name: dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate
• PubChem CID: 139049326
• Molecular Formula: C80H100N4O4Zn2
• Molecular Weight: 1312.48 g/mol
• Exact Mass: 1308.63
• IUPAC Name: dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate
• SMILES: CN(C)[C@@H]1CCCC[C@H]1NCc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1[O-].CN(C)[C@H]1CCCC[C@@H]1NCc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1[O-].[O-]Cc1ccccc1.[O-]Cc1ccccc1.[Zn+2].[Zn+2]
• InChI: InChI=1S/2C33H44N2O.2C7H7O.2Zn/c2*1-32(2,25-15-9-7-10-16-25)27-21-24(23-34-29-19-13-14-20-30(29)35(5)6)31(36)28(22-27)33(3,4)26-17-11-8-12-18-26;2*8-6-7-4-2-1-3-5-7;;/h2*7-12,15-18,21-22,29-30,34,36H,13-14,19-20,23H2,1-6H3;2*1-5H,6H2;;/q;;2*-1;2*+2/p-2/t2*29-,30-;;;;/m10..../s1
• InChIKey: HSNHCJIAALRBNX-WWPVOTCDSA-L
• XLogP: 13.84
• TPSA: 122.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.48
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate?

The IUPAC name of dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate (CID 139049326) is dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate.

What is the SMILES notation for dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate?

The canonical SMILES for dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate is CN(C)[C@@H]1CCCC[C@H]1NCc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1[O-].CN(C)[C@H]1CCCC[C@@H]1NCc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1[O-].[O-]Cc1ccccc1.[O-]Cc1ccccc1.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate?

The InChIKey is HSNHCJIAALRBNX-WWPVOTCDSA-L. The full InChI is InChI=1S/2C33H44N2O.2C7H7O.2Zn/c2*1-32(2,25-15-9-7-10-16-25)27-21-24(23-34-29-19-13-14-20-30(29)35(5)6)31(36)28(22-27)33(3,4)26-17-11-8-12-18-26;2*8-6-7-4-2-1-3-5-7;;/h2*7-12,15-18,21-22,29-30,34,36H,13-14,19-20,23H2,1-6H3;2*1-5H,6H2;;/q;;2*-1;2*+2/p-2/t2*29-,30-;;;;/m10..../s1.

What are the key properties of dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate?

dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate has a molecular weight of 1312.48 g/mol, XLogP of 13.84, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;2-[[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;2-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenolate;phenylmethanolate is sourced from PubChem (CID 139049326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).