N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane

C81H106Cl6N10O16S3 — CID 160624782

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane (PubChem CID 160624782) has the molecular formula C81H106Cl6N10O16S3 and a molecular weight of 1784.71 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane
• PubChem CID: 160624782
• Molecular Formula: C81H106Cl6N10O16S3
• Molecular Weight: 1784.71 g/mol
• Exact Mass: 1780.51
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1.O=C=NCCCCN=C=O
• InChI: InChI=1S/C53H69Cl4N5O10S2.C22H29Cl2N3O4S.C6H8N2O2/c1-61-34-47(45-30-40(54)32-51(56)49(45)36-61)38-10-14-43(15-11-38)73(65,66)29-7-22-70-26-27-71-23-19-59-53(64)58-18-5-3-4-8-42(63)9-6-21-69-25-28-72-24-20-60-74(67,68)44-16-12-39(13-17-44)48-35-62(2)37-50-46(48)31-41(55)33-52(50)57;1-27-14-20(19-12-17(23)13-22(24)21(19)15-27)16-2-4-18(5-3-16)32(28,29)26-7-9-31-11-10-30-8-6-25;9-5-7-3-1-2-4-8-6-10/h10-17,30-33,47-48,60H,3-9,18-29,34-37H2,1-2H3,(H2,58,59,64);2-5,12-13,20,26H,6-11,14-15,25H2,1H3;1-4H2
• InChIKey: RHDRUKWZHMGQBY-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 334.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.71
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	5
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 N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane (CID 160624782) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)CCCOCCOCCNC(=O)NCCCCCC(=O)CCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN)cc2)C1.O=C=NCCCCN=C=O.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane?

The InChIKey is RHDRUKWZHMGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H69Cl4N5O10S2.C22H29Cl2N3O4S.C6H8N2O2/c1-61-34-47(45-30-40(54)32-51(56)49(45)36-61)38-10-14-43(15-11-38)73(65,66)29-7-22-70-26-27-71-23-19-59-53(64)58-18-5-3-4-8-42(63)9-6-21-69-25-28-72-24-20-60-74(67,68)44-16-12-39(13-17-44)48-35-62(2)37-50-46(48)31-41(55)33-52(50)57;1-27-14-20(19-12-17(23)13-22(24)21(19)15-27)16-2-4-18(5-3-16)32(28,29)26-7-9-31-11-10-30-8-6-25;9-5-7-3-1-2-4-8-6-10/h10-17,30-33,47-48,60H,3-9,18-29,34-37H2,1-2H3,(H2,58,59,64);2-5,12-13,20,26H,6-11,14-15,25H2,1H3;1-4H2.

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane has a molecular weight of 1784.71 g/mol, XLogP of 12.15, 47 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide;1-[9-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-6-oxononyl]-3-[2-[2-[3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]urea;1,4-diisocyanatobutane is sourced from PubChem (CID 160624782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).