4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline

C51H35ClN14O2+2 — CID 177329598

About 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline

4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline (PubChem CID 177329598) has the molecular formula C51H35ClN14O2+2 and a molecular weight of 911.39 g/mol. Its IUPAC name is 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline.

Molecular Properties

• Compound Name: 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline
• PubChem CID: 177329598
• Molecular Formula: C51H35ClN14O2+2
• Molecular Weight: 911.39 g/mol
• Exact Mass: 910.27
• IUPAC Name: 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline
• SMILES: Clc1cnc(-n2ncc(-c3ccc[n+](COc4cnc(-n5cc(-c6ccc[n+](COc7cnc(-n8cc(-c9cccnc9)nn8)c8ccccc78)c6)cn5)c5ccccc45)c3)n2)c2ccccc12
• InChI: InChI=1S/C51H35ClN14O2/c52-44-24-54-51(41-16-4-1-13-38(41)44)66-58-25-45(60-66)36-12-9-21-63(29-36)33-68-47-26-55-49(42-17-5-2-14-39(42)47)64-30-37(23-57-64)35-11-8-20-62(28-35)32-67-48-27-56-50(43-18-6-3-15-40(43)48)65-31-46(59-61-65)34-10-7-19-53-22-34/h1-31H,32-33H2/q+2
• InChIKey: NPLHKOLHVFBQER-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 157.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.39
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline?

The IUPAC name of 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline (CID 177329598) is 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline.

What is the SMILES notation for 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline?

The canonical SMILES for 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline is Clc1cnc(-n2ncc(-c3ccc[n+](COc4cnc(-n5cc(-c6ccc[n+](COc7cnc(-n8cc(-c9cccnc9)nn8)c8ccccc78)c6)cn5)c5ccccc45)c3)n2)c2ccccc12.

What is the InChIKey of 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline?

The InChIKey is NPLHKOLHVFBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35ClN14O2/c52-44-24-54-51(41-16-4-1-13-38(41)44)66-58-25-45(60-66)36-12-9-21-63(29-36)33-68-47-26-55-49(42-17-5-2-14-39(42)47)64-30-37(23-57-64)35-11-8-20-62(28-35)32-67-48-27-56-50(43-18-6-3-15-40(43)48)65-31-46(59-61-65)34-10-7-19-53-22-34/h1-31H,32-33H2/q+2.

What are the key properties of 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline?

4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline has a molecular weight of 911.39 g/mol, XLogP of 8.38, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[4-[1-[[1-[4-[1-[[1-(4-pyridin-3-yltriazol-1-yl)isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]pyrazol-1-yl]isoquinolin-4-yl]oxymethyl]pyridin-1-ium-3-yl]triazol-2-yl]isoquinoline is sourced from PubChem (CID 177329598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).