[[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium

C35H59N3O7+2 — CID 163139794

About [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium

[[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium (PubChem CID 163139794) has the molecular formula C35H59N3O7+2 and a molecular weight of 633.87 g/mol. Its IUPAC name is [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium.

Molecular Properties

• Compound Name: [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
• PubChem CID: 163139794
• Molecular Formula: C35H59N3O7+2
• Molecular Weight: 633.87 g/mol
• Exact Mass: 633.43
• IUPAC Name: [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
• SMILES: C[NH2+]CNC1CC(CCC(C)=C(CO)CC23OC2(C(=O)OCC(O)CCC2CCCCC2)C(=O)C2CCCCC2C3=O)CC[NH2+]1
• InChI: InChI=1S/C35H57N3O7/c1-23(12-13-25-16-17-37-30(18-25)38-22-36-2)26(20-39)19-34-31(41)28-10-6-7-11-29(28)32(42)35(34,45-34)33(43)44-21-27(40)15-14-24-8-4-3-5-9-24/h24-25,27-30,36-40H,3-22H2,1-2H3/p+2
• InChIKey: LCNBSQKQDRDWOE-UHFFFAOYSA-P
• XLogP: 1.24
• TPSA: 158.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.87
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?

The IUPAC name of [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium (CID 163139794) is [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium.

What is the SMILES notation for [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?

The canonical SMILES for [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium is C[NH2+]CNC1CC(CCC(C)=C(CO)CC23OC2(C(=O)OCC(O)CCC2CCCCC2)C(=O)C2CCCCC2C3=O)CC[NH2+]1.

What is the InChIKey of [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?

The InChIKey is LCNBSQKQDRDWOE-UHFFFAOYSA-P. The full InChI is InChI=1S/C35H57N3O7/c1-23(12-13-25-16-17-37-30(18-25)38-22-36-2)26(20-39)19-34-31(41)28-10-6-7-11-29(28)32(42)35(34,45-34)33(43)44-21-27(40)15-14-24-8-4-3-5-9-24/h24-25,27-30,36-40H,3-22H2,1-2H3/p+2.

What are the key properties of [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium?

[[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium has a molecular weight of 633.87 g/mol, XLogP of 1.24, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium is sourced from PubChem (CID 163139794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).