[[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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

C36H61N4O6+3 — CID 163162906

About [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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 163162906) has the molecular formula C36H61N4O6+3 and a molecular weight of 645.91 g/mol. Its IUPAC name is [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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: 163162906
• Molecular Formula: C36H61N4O6+3
• Molecular Weight: 645.91 g/mol
• Exact Mass: 645.46
• IUPAC Name: [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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: CC[NH2+]C1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C36H58N4O6/c1-5-24-13-14-30(38-6-2)26(17-24)21-45-34(44)36-33(43)29-10-8-7-9-28(29)32(42)35(36,46-36)19-27(20-41)23(3)11-12-25-15-16-39-31(18-25)40-22-37-4/h13-14,24-26,28-31,37-41H,5-12,15-22H2,1-4H3/p+3
• InChIKey: ZTOFQQVOURMZHU-UHFFFAOYSA-Q
• XLogP: 0.07
• TPSA: 155.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.91
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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 163162906) is [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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 CC[NH2+]C1C=CC(CC)CC1COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(NC[NH2+]C)C1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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 ZTOFQQVOURMZHU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C36H58N4O6/c1-5-24-13-14-30(38-6-2)26(17-24)21-45-34(44)36-33(43)29-10-8-7-9-28(29)32(42)35(36,46-36)19-27(20-41)23(3)11-12-25-15-16-39-31(18-25)40-22-37-4/h13-14,24-26,28-31,37-41H,5-12,15-22H2,1-4H3/p+3.

What are the key properties of [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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 645.91 g/mol, XLogP of 0.07, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-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 163162906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).