lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide

C36H38Cl2LiN5O3 — CID 145496105

About lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide

lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide (PubChem CID 145496105) has the molecular formula C36H38Cl2LiN5O3 and a molecular weight of 666.58 g/mol. Its IUPAC name is lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide.

Molecular Properties

• Compound Name: lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide
• PubChem CID: 145496105
• Molecular Formula: C36H38Cl2LiN5O3
• Molecular Weight: 666.58 g/mol
• Exact Mass: 665.25
• IUPAC Name: lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide
• SMILES: O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCC[N-]CCCn2ccnc2)cc1.[Li+]
• InChI: InChI=1S/C36H38Cl2N5O3.Li/c37-27-8-13-30(14-9-27)46-36(44)43-21-16-31-32-24-28(38)10-15-33(32)41-34(31)35(43)26-6-11-29(12-7-26)45-23-4-2-1-3-17-39-18-5-20-42-22-19-40-25-42;/h6-15,19,22,24-25,35,41H,1-5,16-18,20-21,23H2;/q-1;+1
• InChIKey: NYMNJUNFQKAROW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide?

The IUPAC name of lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide (CID 145496105) is lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide.

What is the SMILES notation for lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide?

The canonical SMILES for lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide is O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCC[N-]CCCn2ccnc2)cc1.[Li+].

What is the InChIKey of lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide?

The InChIKey is NYMNJUNFQKAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N5O3.Li/c37-27-8-13-30(14-9-27)46-36(44)43-21-16-31-32-24-28(38)10-15-33(32)41-34(31)35(43)26-6-11-29(12-7-26)45-23-4-2-1-3-17-39-18-5-20-42-22-19-40-25-42;/h6-15,19,22,24-25,35,41H,1-5,16-18,20-21,23H2;/q-1;+1.

What are the key properties of lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide?

lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide has a molecular weight of 666.58 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 6-[4-[6-chloro-2-(4-chlorophenoxy)carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-imidazol-1-ylpropyl)azanide is sourced from PubChem (CID 145496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).