[6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

C31H38N6O4 — CID 21182411

About [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone

[6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (PubChem CID 21182411) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
• PubChem CID: 21182411
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
• SMILES: COCCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cn3)CC2)cc1
• InChI: InChI=1S/C31H38N6O4/c1-40-22-8-4-2-3-5-9-23-41-27-15-13-26(14-16-27)34-18-20-35(21-19-34)30-17-12-25(24-32-30)31(38)36-28-10-6-7-11-29(28)37(39)33-36/h6-7,10-17,24H,2-5,8-9,18-23H2,1H3
• InChIKey: ZVXPNIMAQJGIEE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 99.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

The IUPAC name of [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone (CID 21182411) is [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone.

What is the SMILES notation for [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

The canonical SMILES for [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is COCCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cn3)CC2)cc1.

What is the InChIKey of [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

The InChIKey is ZVXPNIMAQJGIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-40-22-8-4-2-3-5-9-23-41-27-15-13-26(14-16-27)34-18-20-35(21-19-34)30-17-12-25(24-32-30)31(38)36-28-10-6-7-11-29(28)37(39)33-36/h6-7,10-17,24H,2-5,8-9,18-23H2,1H3.

What are the key properties of [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone?

[6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone has a molecular weight of 558.68 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-(8-methoxyoctoxy)phenyl]piperazin-1-yl]-3-pyridinyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone is sourced from PubChem (CID 21182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).