bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid

C46H62Cl4N6O8 — CID 6446658

About bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid

bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid (PubChem CID 6446658) has the molecular formula C46H62Cl4N6O8 and a molecular weight of 968.85 g/mol. Its IUPAC name is bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid
• PubChem CID: 6446658
• Molecular Formula: C46H62Cl4N6O8
• Molecular Weight: 968.85 g/mol
• Exact Mass: 966.34
• IUPAC Name: bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid
• SMILES: Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCc2ccccn2)cc1Cl.Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCc2ccccn2)cc1Cl.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C21H29Cl2N3O2.C4H4O4/c2*22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17;5-3(6)1-2-4(7)8/h2*3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*20-;/m11./s1
• InChIKey: MZHXOYZUNRCUCP-OIXNQWMBSA-N
• XLogP: 8.54
• TPSA: 235.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.85
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid?

The IUPAC name of bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid (CID 6446658) is bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid.

What is the SMILES notation for bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid?

The canonical SMILES for bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid is Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCc2ccccn2)cc1Cl.Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCc2ccccn2)cc1Cl.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid?

The InChIKey is MZHXOYZUNRCUCP-OIXNQWMBSA-N. The full InChI is InChI=1S/2C21H29Cl2N3O2.C4H4O4/c2*22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17;5-3(6)1-2-4(7)8/h2*3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*20-;/m11./s1.

What are the key properties of bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid?

bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid has a molecular weight of 968.85 g/mol, XLogP of 8.54, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S)-1-(4-amino-3,5-dichlorophenyl)-2-[6-(2-pyridin-2-ylethoxy)hexylamino]ethanol);(E)-but-2-enedioic acid is sourced from PubChem (CID 6446658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).