N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide

C85H103Cl6N5O18S3 — CID 158407211

About N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide (PubChem CID 158407211) has the molecular formula C85H103Cl6N5O18S3 and a molecular weight of 1791.70 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide
• PubChem CID: 158407211
• Molecular Formula: C85H103Cl6N5O18S3
• Molecular Weight: 1791.70 g/mol
• Exact Mass: 1787.46
• IUPAC Name: N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCOCCCC(=O)c3cc(C(=O)CCCOCCOCCOCCCS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)c3)c2)C1
• InChI: InChI=1S/C85H103Cl6N5O18S3/c1-94-53-74(71-47-65(86)50-80(89)77(71)56-94)59-11-4-14-68(44-59)115(100,101)39-9-23-108-29-35-112-33-27-106-21-7-17-83(97)62-41-63(84(98)18-8-22-107-28-34-113-36-30-109-24-10-40-116(102,103)69-15-5-12-60(45-69)75-54-95(2)57-78-72(75)48-66(87)51-81(78)90)43-64(42-62)85(99)92-19-25-110-31-37-114-38-32-111-26-20-93-117(104,105)70-16-6-13-61(46-70)76-55-96(3)58-79-73(76)49-67(88)52-82(79)91/h4-6,11-16,41-52,74-76,93H,7-10,17-40,53-58H2,1-3H3,(H,92,99)
• InChIKey: HBFVCYLSVXXPNN-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 270.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.70
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide (CID 158407211) is N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide?

The canonical SMILES for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCOCCCC(=O)c3cc(C(=O)CCCOCCOCCOCCCS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)c3)c2)C1.

What is the InChIKey of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide?

The InChIKey is HBFVCYLSVXXPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H103Cl6N5O18S3/c1-94-53-74(71-47-65(86)50-80(89)77(71)56-94)59-11-4-14-68(44-59)115(100,101)39-9-23-108-29-35-112-33-27-106-21-7-17-83(97)62-41-63(84(98)18-8-22-107-28-34-113-36-30-109-24-10-40-116(102,103)69-15-5-12-60(45-69)75-54-95(2)57-78-72(75)48-66(87)51-81(78)90)43-64(42-62)85(99)92-19-25-110-31-37-114-38-32-111-26-20-93-117(104,105)70-16-6-13-61(46-70)76-55-96(3)58-79-73(76)49-67(88)52-82(79)91/h4-6,11-16,41-52,74-76,93H,7-10,17-40,53-58H2,1-3H3,(H,92,99).

What are the key properties of N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide?

N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide has a molecular weight of 1791.70 g/mol, XLogP of 13.85, 50 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3,5-bis[4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butanoyl]benzamide is sourced from PubChem (CID 158407211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).