potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene

C46H73KN5O4- — CID 163222999

About potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene

potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene (PubChem CID 163222999) has the molecular formula C46H73KN5O4- and a molecular weight of 799.22 g/mol. Its IUPAC name is potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene.

Molecular Properties

• Compound Name: potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene
• PubChem CID: 163222999
• Molecular Formula: C46H73KN5O4-
• Molecular Weight: 799.22 g/mol
• Exact Mass: 798.53
• IUPAC Name: potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene
• SMILES: C=CCCOCCC.CC.CC=O.CCc1cccc2cccc(N3C[C-]=C(/C(=N\[CH-]OCC45CCCN4CCC5)N4CC5CCC(C4)N5)CC3)c12.COC.[K+]
• InChI: InChI=1S/C33H43N5O.C7H14O.C2H6O.C2H4O.C2H6.K/c1-2-25-7-3-8-26-9-4-10-30(31(25)26)36-19-13-27(14-20-36)32(37-21-28-11-12-29(22-37)35-28)34-24-39-23-33-15-5-17-38(33)18-6-16-33;1-3-5-7-8-6-4-2;1-3-2;1-2-3;1-2;/h3-4,7-10,24,28-29,35H,2,5-6,11-13,15-23H2,1H3;3H,1,4-7H2,2H3;1-2H3;2H,1H3;1-2H3;/q-2;;;;;+1/b34-32+
• InChIKey: HSOUZHVRBMQSGM-KRBDTZTPSA-N
• XLogP: 5.43
• TPSA: 78.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.22
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene?

The IUPAC name of potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene (CID 163222999) is potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene.

What is the SMILES notation for potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene?

The canonical SMILES for potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene is C=CCCOCCC.CC.CC=O.CCc1cccc2cccc(N3C[C-]=C(/C(=N\[CH-]OCC45CCCN4CCC5)N4CC5CCC(C4)N5)CC3)c12.COC.[K+].

What is the InChIKey of potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene?

The InChIKey is HSOUZHVRBMQSGM-KRBDTZTPSA-N. The full InChI is InChI=1S/C33H43N5O.C7H14O.C2H6O.C2H4O.C2H6.K/c1-2-25-7-3-8-26-9-4-10-30(31(25)26)36-19-13-27(14-20-36)32(37-21-28-11-12-29(22-37)35-28)34-24-39-23-33-15-5-17-38(33)18-6-16-33;1-3-5-7-8-6-4-2;1-3-2;1-2-3;1-2;/h3-4,7-10,24,28-29,35H,2,5-6,11-13,15-23H2,1H3;3H,1,4-7H2,2H3;1-2H3;2H,1H3;1-2H3;/q-2;;;;;+1/b34-32+;;;;;.

What are the key properties of potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene?

potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene has a molecular weight of 799.22 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;acetaldehyde;(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-2,3,5,6-tetrahydropyridin-5-id-4-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxymethyl)methanimine;ethane;methoxymethane;4-propoxybut-1-ene is sourced from PubChem (CID 163222999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).