3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide

C33H38BrN3O — CID 72696083

About 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide

3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide (PubChem CID 72696083) has the molecular formula C33H38BrN3O and a molecular weight of 572.59 g/mol. Its IUPAC name is 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide.

Molecular Properties

• Compound Name: 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide
• PubChem CID: 72696083
• Molecular Formula: C33H38BrN3O
• Molecular Weight: 572.59 g/mol
• Exact Mass: 571.22
• IUPAC Name: 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide
• SMILES: Oc1cccc(NCc2ccc(CCCCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1.[Br-]
• InChI: InChI=1S/C33H37N3O.BrH/c37-33-9-5-8-31(24-33)34-25-29-14-10-27(11-15-29)6-1-2-7-28-12-16-30(17-13-28)26-35-22-18-32(19-23-35)36-20-3-4-21-36;/h5,8-19,22-24,34H,1-4,6-7,20-21,25-26H2;1H
• InChIKey: JBIINIIMCWDYGS-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 39.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide?

The IUPAC name of 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide (CID 72696083) is 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide.

What is the SMILES notation for 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide?

The canonical SMILES for 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide is Oc1cccc(NCc2ccc(CCCCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)c1.[Br-].

What is the InChIKey of 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide?

The InChIKey is JBIINIIMCWDYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O.BrH/c37-33-9-5-8-31(24-33)34-25-29-14-10-27(11-15-29)6-1-2-7-28-12-16-30(17-13-28)26-35-22-18-32(19-23-35)36-20-3-4-21-36;/h5,8-19,22-24,34H,1-4,6-7,20-21,25-26H2;1H.

What are the key properties of 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide?

3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide has a molecular weight of 572.59 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide is sourced from PubChem (CID 72696083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).