N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C41H56N3O6+ — CID 153305547

About N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 153305547) has the molecular formula C41H56N3O6+ and a molecular weight of 686.91 g/mol. Its IUPAC name is N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 153305547
• Molecular Formula: C41H56N3O6+
• Molecular Weight: 686.91 g/mol
• Exact Mass: 686.42
• IUPAC Name: N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: O=CNc1cc([C@@H](O)CNCCc2ccc(OCCCC[N+]34CCC(CC3)[C@@H](OCC(O)(c3ccccc3)C3CCCC3)C4)cc2)ccc1O
• InChI: InChI=1S/C41H55N3O6/c45-30-43-37-26-33(14-17-38(37)46)39(47)27-42-21-18-31-12-15-36(16-13-31)49-25-7-6-22-44-23-19-32(20-24-44)40(28-44)50-29-41(48,35-10-4-5-11-35)34-8-2-1-3-9-34/h1-3,8-9,12-17,26,30,32,35,39-40,42,47-48H,4-7,10-11,18-25,27-29H2,(H-,43,45,46)/p+1/t32?,39-,40-,41?,44?/m0/s1
• InChIKey: YOAHHPQJEIVFJP-YDUCPFBYSA-O
• XLogP: 5.69
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.91
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 153305547) is N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is O=CNc1cc([C@@H](O)CNCCc2ccc(OCCCC[N+]34CCC(CC3)[C@@H](OCC(O)(c3ccccc3)C3CCCC3)C4)cc2)ccc1O.

What is the InChIKey of N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is YOAHHPQJEIVFJP-YDUCPFBYSA-O. The full InChI is InChI=1S/C41H55N3O6/c45-30-43-37-26-33(14-17-38(37)46)39(47)27-42-21-18-31-12-15-36(16-13-31)49-25-7-6-22-44-23-19-32(20-24-44)40(28-44)50-29-41(48,35-10-4-5-11-35)34-8-2-1-3-9-34/h1-3,8-9,12-17,26,30,32,35,39-40,42,47-48H,4-7,10-11,18-25,27-29H2,(H-,43,45,46)/p+1/t32?,39-,40-,41?,44?/m0/s1.

What are the key properties of N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 686.91 g/mol, XLogP of 5.69, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[2-[4-[4-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]butoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 153305547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).