2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol

C39H61N4O5+ — CID 163147765

About 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol

2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (PubChem CID 163147765) has the molecular formula C39H61N4O5+ and a molecular weight of 665.94 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
• PubChem CID: 163147765
• Molecular Formula: C39H61N4O5+
• Molecular Weight: 665.94 g/mol
• Exact Mass: 665.46
• IUPAC Name: 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
• SMILES: CN[C@@H](COc1cc(CC[C-]2C=C(CO)C(CCCCCCCN)[OH+]2)ccc1O)C1=C[C+]2C(=N1)CC[C@H]1CCC[C@@H]1[C@@H]2CNC[C@H](C)O
• InChI: InChI=1S/C39H60N4O5/c1-26(45)22-42-23-33-31-10-8-9-28(31)14-16-34-32(33)21-35(43-34)36(41-2)25-47-39-19-27(13-17-37(39)46)12-15-30-20-29(24-44)38(48-30)11-6-4-3-5-7-18-40/h13,17,19-21,26,28,31,33,36,38,41-42,44-45,48H,3-12,14-16,18,22-25,40H2,1-2H3/p+1/t26-,28+,31-,33-,36-,38?/m0/s1
• InChIKey: UMZZUWLIYJGCTQ-LDKSNMKVSA-O
• XLogP: 4.66
• TPSA: 145.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.94
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

The IUPAC name of 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (CID 163147765) is 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol.

What is the SMILES notation for 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

The canonical SMILES for 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol is CN[C@@H](COc1cc(CC[C-]2C=C(CO)C(CCCCCCCN)[OH+]2)ccc1O)C1=C[C+]2C(=N1)CC[C@H]1CCC[C@@H]1[C@@H]2CNC[C@H](C)O.

What is the InChIKey of 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

The InChIKey is UMZZUWLIYJGCTQ-LDKSNMKVSA-O. The full InChI is InChI=1S/C39H60N4O5/c1-26(45)22-42-23-33-31-10-8-9-28(31)14-16-34-32(33)21-35(43-34)36(41-2)25-47-39-19-27(13-17-37(39)46)12-15-30-20-29(24-44)38(48-30)11-6-4-3-5-7-18-40/h13,17,19-21,26,28,31,33,36,38,41-42,44-45,48H,3-12,14-16,18,22-25,40H2,1-2H3/p+1/t26-,28+,31-,33-,36-,38?/m0/s1.

What are the key properties of 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol has a molecular weight of 665.94 g/mol, XLogP of 4.66, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol is sourced from PubChem (CID 163147765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).