(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane

C32H45Cl2N3O2S — CID 142959615

About (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane

(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane (PubChem CID 142959615) has the molecular formula C32H45Cl2N3O2S and a molecular weight of 606.70 g/mol. Its IUPAC name is (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane.

Molecular Properties

• Compound Name: (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
• PubChem CID: 142959615
• Molecular Formula: C32H45Cl2N3O2S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 605.26
• IUPAC Name: (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
• SMILES: CC.CC.CN/C(=C(/Sc1cc(Cl)cc(Cl)c1)N(CCOCc1ccccc1)Cc1ccc(OC)nc1)C(C)C
• InChI: InChI=1S/C28H33Cl2N3O2S.2C2H6/c1-20(2)27(31-3)28(36-25-15-23(29)14-24(30)16-25)33(18-22-10-11-26(34-4)32-17-22)12-13-35-19-21-8-6-5-7-9-21;2*1-2/h5-11,14-17,20,31H,12-13,18-19H2,1-4H3;2*1-2H3/b28-27+
• InChIKey: INFJGOLWVUWZAB-JZYARHMISA-N
• XLogP: 9.31
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?

The IUPAC name of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane (CID 142959615) is (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane.

What is the SMILES notation for (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?

The canonical SMILES for (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane is CC.CC.CN/C(=C(/Sc1cc(Cl)cc(Cl)c1)N(CCOCc1ccccc1)Cc1ccc(OC)nc1)C(C)C.

What is the InChIKey of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?

The InChIKey is INFJGOLWVUWZAB-JZYARHMISA-N. The full InChI is InChI=1S/C28H33Cl2N3O2S.2C2H6/c1-20(2)27(31-3)28(36-25-15-23(29)14-24(30)16-25)33(18-22-10-11-26(34-4)32-17-22)12-13-35-19-21-8-6-5-7-9-21;2*1-2/h5-11,14-17,20,31H,12-13,18-19H2,1-4H3;2*1-2H3/b28-27+;;.

What are the key properties of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?

(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane has a molecular weight of 606.70 g/mol, XLogP of 9.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane is sourced from PubChem (CID 142959615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).