2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride

C86H111Cl8F6N9O20S3 — CID 162263253

About 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride

2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride (PubChem CID 162263253) has the molecular formula C86H111Cl8F6N9O20S3 and a molecular weight of 2084.69 g/mol. Its IUPAC name is 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride
• PubChem CID: 162263253
• Molecular Formula: C86H111Cl8F6N9O20S3
• Molecular Weight: 2084.69 g/mol
• Exact Mass: 2079.45
• IUPAC Name: 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCN)c2)C1.C[NH+]1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4C[NH+](C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C=NCCCCN=C=O.[Cl-].[Cl-]
• InChI: InChI=1S/C53H69Cl4N5O10S2.C23H30Cl2N2O4S.C6H8N2O2.2C2HF3O2.2ClH/c1-61-34-47(45-30-40(54)32-51(56)49(45)36-61)38-10-6-14-43(28-38)73(65,66)27-9-20-70-24-25-71-21-17-59-53(64)58-16-5-3-4-12-42(63)13-8-19-69-23-26-72-22-18-60-74(67,68)44-15-7-11-39(29-44)48-35-62(2)37-50-46(48)31-41(55)33-52(50)57;1-27-15-21(20-13-18(24)14-23(25)22(20)16-27)17-4-2-5-19(12-17)32(28,29)11-3-7-30-9-10-31-8-6-26;9-5-7-3-1-2-4-8-6-10;2*3-2(4,5)1(6)7;;/h6-7,10-11,14-15,28-33,47-48,60H,3-5,8-9,12-13,16-27,34-37H2,1-2H3,(H2,58,59,64);2,4-5,12-14,21H,3,6-11,15-16,26H2,1H3;1-4H2;2*(H,6,7);2*1H/t47-,48-;21-;;;;;/m00...../s1
• InChIKey: KMQLPSNUNYFETQ-PAZWXRLKSA-N
• XLogP: 5.48
• TPSA: 399.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2084.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride?

The IUPAC name of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride (CID 162263253) is 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride.

What is the SMILES notation for 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride?

The canonical SMILES for 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCN)c2)C1.C[NH+]1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4C[NH+](C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C=NCCCCN=C=O.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride?

The InChIKey is KMQLPSNUNYFETQ-PAZWXRLKSA-N. The full InChI is InChI=1S/C53H69Cl4N5O10S2.C23H30Cl2N2O4S.C6H8N2O2.2C2HF3O2.2ClH/c1-61-34-47(45-30-40(54)32-51(56)49(45)36-61)38-10-6-14-43(28-38)73(65,66)27-9-20-70-24-25-71-21-17-59-53(64)58-16-5-3-4-12-42(63)13-8-19-69-23-26-72-22-18-60-74(67,68)44-15-7-11-39(29-44)48-35-62(2)37-50-46(48)31-41(55)33-52(50)57;1-27-15-21(20-13-18(24)14-23(25)22(20)16-27)17-4-2-5-19(12-17)32(28,29)11-3-7-30-9-10-31-8-6-26;9-5-7-3-1-2-4-8-6-10;2*3-2(4,5)1(6)7;;/h6-7,10-11,14-15,28-33,47-48,60H,3-5,8-9,12-13,16-27,34-37H2,1-2H3,(H2,58,59,64);2,4-5,12-14,21H,3,6-11,15-16,26H2,1H3;1-4H2;2*(H,6,7);2*1H/t47-,48-;21-;;;;;/m00...../s1.

What are the key properties of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride?

2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride has a molecular weight of 2084.69 g/mol, XLogP of 5.48, 47 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethanamine;1-[9-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane;bis(2,2,2-trifluoroacetic acid);dichloride is sourced from PubChem (CID 162263253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).