tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium

C79H108Cl6N13O15S3+ — CID 86274691

About tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium

tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium (PubChem CID 86274691) has the molecular formula C79H108Cl6N13O15S3+ and a molecular weight of 1788.73 g/mol. Its IUPAC name is tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium.

Molecular Properties

• Compound Name: tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium
• PubChem CID: 86274691
• Molecular Formula: C79H108Cl6N13O15S3+
• Molecular Weight: 1788.73 g/mol
• Exact Mass: 1784.54
• IUPAC Name: tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCC[N+](C)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
• InChI: InChI=1S/C79H107Cl6N13O15S3/c1-95-50-68(65-44-59(80)47-74(83)71(65)53-95)56-11-5-14-62(41-56)114(102,103)92-23-32-111-38-35-108-29-20-89-77(99)86-17-8-26-98(4,27-9-18-87-78(100)90-21-30-109-36-39-112-33-24-93-115(104,105)63-15-6-12-57(42-63)69-51-96(2)54-72-66(69)45-60(81)48-75(72)84)28-10-19-88-79(101)91-22-31-110-37-40-113-34-25-94-116(106,107)64-16-7-13-58(43-64)70-52-97(3)55-73-67(70)46-61(82)49-76(73)85/h5-7,11-16,41-49,68-70,92-94H,8-10,17-40,50-55H2,1-4H3,(H5-,86,87,88,89,90,91,99,100,101)/p+1/t68-,69-,70-/m0/s1
• InChIKey: WXCCSPRGGWAWEV-BQGKCZGUSA-O
• XLogP: 9.19
• TPSA: 327.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.73
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium?

The IUPAC name of tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium (CID 86274691) is tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium.

What is the SMILES notation for tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium?

The canonical SMILES for tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCC[N+](C)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.

What is the InChIKey of tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium?

The InChIKey is WXCCSPRGGWAWEV-BQGKCZGUSA-O. The full InChI is InChI=1S/C79H107Cl6N13O15S3/c1-95-50-68(65-44-59(80)47-74(83)71(65)53-95)56-11-5-14-62(41-56)114(102,103)92-23-32-111-38-35-108-29-20-89-77(99)86-17-8-26-98(4,27-9-18-87-78(100)90-21-30-109-36-39-112-33-24-93-115(104,105)63-15-6-12-57(42-63)69-51-96(2)54-72-66(69)45-60(81)48-75(72)84)28-10-19-88-79(101)91-22-31-110-37-40-113-34-25-94-116(106,107)64-16-7-13-58(43-64)70-52-97(3)55-73-67(70)46-61(82)49-76(73)85/h5-7,11-16,41-49,68-70,92-94H,8-10,17-40,50-55H2,1-4H3,(H5-,86,87,88,89,90,91,99,100,101)/p+1/t68-,69-,70-/m0/s1.

What are the key properties of tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium?

tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium has a molecular weight of 1788.73 g/mol, XLogP of 9.19, 48 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]propyl]-methylazanium is sourced from PubChem (CID 86274691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).