2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium

C32H55N3O6+2 — CID 163167024

About 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium

2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium (PubChem CID 163167024) has the molecular formula C32H55N3O6+2 and a molecular weight of 577.81 g/mol. Its IUPAC name is 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium.

Molecular Properties

• Compound Name: 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium
• PubChem CID: 163167024
• Molecular Formula: C32H55N3O6+2
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.41
• IUPAC Name: 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium
• SMILES: CCCCC(C[NH2+]CC)COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C32H53N3O6/c1-4-6-9-23(18-34-5-2)20-40-30(39)32-29(38)26-11-8-7-10-25(26)28(37)31(32,41-32)17-24(19-36)21(3)12-13-22-14-15-35-27(33)16-22/h22-23,25-27,34-36H,4-20,33H2,1-3H3/p+2
• InChIKey: FYIJMMQJIJFWHN-UHFFFAOYSA-P
• XLogP: 1.12
• TPSA: 152.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium?

The IUPAC name of 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium (CID 163167024) is 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium.

What is the SMILES notation for 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium?

The canonical SMILES for 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium is CCCCC(C[NH2+]CC)COC(=O)C12OC1(CC(CO)=C(C)CCC1CC[NH2+]C(N)C1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium?

The InChIKey is FYIJMMQJIJFWHN-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H53N3O6/c1-4-6-9-23(18-34-5-2)20-40-30(39)32-29(38)26-11-8-7-10-25(26)28(37)31(32,41-32)17-24(19-36)21(3)12-13-22-14-15-35-27(33)16-22/h22-23,25-27,34-36H,4-20,33H2,1-3H3/p+2.

What are the key properties of 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium?

2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium has a molecular weight of 577.81 g/mol, XLogP of 1.12, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium is sourced from PubChem (CID 163167024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).