2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride

C86H108Cl8N8O23S3 — CID 158739901

About 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride

2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride (PubChem CID 158739901) has the molecular formula C86H108Cl8N8O23S3 and a molecular weight of 2001.67 g/mol. Its IUPAC name is 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride
• PubChem CID: 158739901
• Molecular Formula: C86H108Cl8N8O23S3
• Molecular Weight: 2001.67 g/mol
• Exact Mass: 1996.42
• IUPAC Name: 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)CCCOCCOCCN)cc2)C1.C[NH+]1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCCC(=O)COCC(=O)CCCOCCOCCNS(=O)(=O)c3ccc([C@@H]4C[NH+](C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.O=C(COCC(=O)ON1C(=O)CCC1=O)CN1C(=O)CCC1=O.[Cl-].[Cl-]
• InChI: InChI=1S/C50H62Cl4N4O11S2.C23H30Cl2N2O4S.C13H14N2O8.2ClH/c1-57-29-45(43-25-37(51)27-49(53)47(43)31-57)35-7-11-41(12-8-35)70(61,62)55-15-19-67-23-21-65-17-3-5-39(59)33-69-34-40(60)6-4-18-66-22-24-68-20-16-56-71(63,64)42-13-9-36(10-14-42)46-30-58(2)32-48-44(46)26-38(52)28-50(48)54;1-27-15-21(20-13-18(24)14-23(25)22(20)16-27)17-3-5-19(6-4-17)32(28,29)12-2-8-30-10-11-31-9-7-26;16-8(5-14-9(17)1-2-10(14)18)6-22-7-13(21)23-15-11(19)3-4-12(15)20;;/h7-14,25-28,45-46,55-56H,3-6,15-24,29-34H2,1-2H3;3-6,13-14,21H,2,7-12,15-16,26H2,1H3;1-7H2;2*1H/t45-,46-;21-;;;/m00.../s1
• InChIKey: VEBGQVBXCDLZQK-KBJRDTPLSA-N
• XLogP: 0.72
• TPSA: 390.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2001.67
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride?

The IUPAC name of 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride (CID 158739901) is 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride.

What is the SMILES notation for 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride?

The canonical SMILES for 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)CCCOCCOCCN)cc2)C1.C[NH+]1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCCC(=O)COCC(=O)CCCOCCOCCNS(=O)(=O)c3ccc([C@@H]4C[NH+](C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.O=C(COCC(=O)ON1C(=O)CCC1=O)CN1C(=O)CCC1=O.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride?

The InChIKey is VEBGQVBXCDLZQK-KBJRDTPLSA-N. The full InChI is InChI=1S/C50H62Cl4N4O11S2.C23H30Cl2N2O4S.C13H14N2O8.2ClH/c1-57-29-45(43-25-37(51)27-49(53)47(43)31-57)35-7-11-41(12-8-35)70(61,62)55-15-19-67-23-21-65-17-3-5-39(59)33-69-34-40(60)6-4-18-66-22-24-68-20-16-56-71(63,64)42-13-9-36(10-14-42)46-30-58(2)32-48-44(46)26-38(52)28-50(48)54;1-27-15-21(20-13-18(24)14-23(25)22(20)16-27)17-3-5-19(6-4-17)32(28,29)12-2-8-30-10-11-31-9-7-26;16-8(5-14-9(17)1-2-10(14)18)6-22-7-13(21)23-15-11(19)3-4-12(15)20;;/h7-14,25-28,45-46,55-56H,3-6,15-24,29-34H2,1-2H3;3-6,13-14,21H,2,7-12,15-16,26H2,1H3;1-7H2;2*1H/t45-,46-;21-;;;/m00.../s1.

What are the key properties of 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride?

2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride has a molecular weight of 2001.67 g/mol, XLogP of 0.72, 48 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-N-[2-[2-[5-[5-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-2-oxopentoxy]-4-oxopentoxy]ethoxy]ethyl]benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[3-(2,5-dioxopyrrolidin-1-yl)-2-oxopropoxy]acetate;dichloride is sourced from PubChem (CID 158739901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).