2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid

C78H102Cl6N10O18S4 — CID 118452205

About 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid

2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid (PubChem CID 118452205) has the molecular formula C78H102Cl6N10O18S4 and a molecular weight of 1808.71 g/mol. Its IUPAC name is 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid
• PubChem CID: 118452205
• Molecular Formula: C78H102Cl6N10O18S4
• Molecular Weight: 1808.71 g/mol
• Exact Mass: 1804.44
• IUPAC Name: 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NCCS(=O)(=O)O)c2)C1
• InChI: InChI=1S/C78H102Cl6N10O18S4/c1-92-48-66(63-42-57(79)45-72(82)69(63)51-92)54-7-4-10-60(39-54)114(101,102)89-22-29-110-35-32-107-26-19-85-75(95)13-16-78(88-25-38-113(98,99)100,17-14-76(96)86-20-27-108-33-36-111-30-23-90-115(103,104)61-11-5-8-55(40-61)67-49-93(2)52-70-64(67)43-58(80)46-73(70)83)18-15-77(97)87-21-28-109-34-37-112-31-24-91-116(105,106)62-12-6-9-56(41-62)68-50-94(3)53-71-65(68)44-59(81)47-74(71)84/h4-12,39-47,66-68,88-91H,13-38,48-53H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)(H,98,99,100)/t66-,67-,68-/m0/s1
• InChIKey: ODIZFLZSWZTVNC-NLXGDKCYSA-N
• XLogP: 8.58
• TPSA: 357.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.71
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid (CID 118452205) is 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NCCS(=O)(=O)O)c2)C1.

What is the InChIKey of 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid?

The InChIKey is ODIZFLZSWZTVNC-NLXGDKCYSA-N. The full InChI is InChI=1S/C78H102Cl6N10O18S4/c1-92-48-66(63-42-57(79)45-72(82)69(63)51-92)54-7-4-10-60(39-54)114(101,102)89-22-29-110-35-32-107-26-19-85-75(95)13-16-78(88-25-38-113(98,99)100,17-14-76(96)86-20-27-108-33-36-111-30-23-90-115(103,104)61-11-5-8-55(40-61)67-49-93(2)52-70-64(67)43-58(80)46-73(70)83)18-15-77(97)87-21-28-109-34-37-112-31-24-91-116(105,106)62-12-6-9-56(41-62)68-50-94(3)53-71-65(68)44-59(81)47-74(71)84/h4-12,39-47,66-68,88-91H,13-38,48-53H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)(H,98,99,100)/t66-,67-,68-/m0/s1.

What are the key properties of 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid?

2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid has a molecular weight of 1808.71 g/mol, XLogP of 8.58, 49 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 118452205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).