N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

C54H74Cl2N6O14S2 — CID 156700325

About N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 156700325) has the molecular formula C54H74Cl2N6O14S2 and a molecular weight of 1166.25 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 156700325
• Molecular Formula: C54H74Cl2N6O14S2
• Molecular Weight: 1166.25 g/mol
• Exact Mass: 1164.41
• IUPAC Name: N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: Cc1cc(Cl)cc2c1CN(C)CC2c1cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(C3CN(C)Cc4c(C)cc(Cl)cc43)c2)c1
• InChI: InChI=1S/C54H74Cl2N6O14S2/c1-37-27-41(55)31-45-47(37)33-61(3)35-49(45)39-7-5-9-43(29-39)77(67,68)59-13-17-73-21-25-75-23-19-71-15-11-57-53(65)51(63)52(64)54(66)58-12-16-72-20-24-76-26-22-74-18-14-60-78(69,70)44-10-6-8-40(30-44)50-36-62(4)34-48-38(2)28-42(56)32-46(48)50/h5-10,27-32,49-52,59-60,63-64H,11-26,33-36H2,1-4H3,(H,57,65)(H,58,66)
• InChIKey: IGGPKWDGUATBHV-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 252.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.25
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 156700325) is N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is Cc1cc(Cl)cc2c1CN(C)CC2c1cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(C3CN(C)Cc4c(C)cc(Cl)cc43)c2)c1.

What is the InChIKey of N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The InChIKey is IGGPKWDGUATBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74Cl2N6O14S2/c1-37-27-41(55)31-45-47(37)33-61(3)35-49(45)39-7-5-9-43(29-39)77(67,68)59-13-17-73-21-25-75-23-19-71-15-11-57-53(65)51(63)52(64)54(66)58-12-16-72-20-24-76-26-22-74-18-14-60-78(69,70)44-10-6-8-40(30-44)50-36-62(4)34-48-38(2)28-42(56)32-46(48)50/h5-10,27-32,49-52,59-60,63-64H,11-26,33-36H2,1-4H3,(H,57,65)(H,58,66).

What are the key properties of N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1166.25 g/mol, XLogP of 3.08, 33 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[2-[[3-(6-chloro-2,8-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 156700325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).