[4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium

C33H55N5O5+2 — CID 163132893

About [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium

[4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium (PubChem CID 163132893) has the molecular formula C33H55N5O5+2 and a molecular weight of 601.83 g/mol. Its IUPAC name is [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium.

Molecular Properties

• Compound Name: [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium
• PubChem CID: 163132893
• Molecular Formula: C33H55N5O5+2
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.42
• IUPAC Name: [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium
• SMILES: CCCCCCOC(=O)C12OC1(CC=C(C)CC1(C3CC[NH2+]C(N)C3)CCCN/C(=[NH+]\C)N1)C(=O)C1CCCCC1C2=O
• InChI: InChI=1S/C33H53N5O5/c1-4-5-6-9-19-42-29(41)33-28(40)25-12-8-7-11-24(25)27(39)32(33,43-33)16-13-22(2)21-31(23-14-18-36-26(34)20-23)15-10-17-37-30(35-3)38-31/h13,23-26,36H,4-12,14-21,34H2,1-3H3,(H2,35,37,38)/p+2
• InChIKey: ZRTCPOVGGXYKLY-UHFFFAOYSA-P
• XLogP: 0.34
• TPSA: 153.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium?

The IUPAC name of [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium (CID 163132893) is [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium.

What is the SMILES notation for [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium?

The canonical SMILES for [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium is CCCCCCOC(=O)C12OC1(CC=C(C)CC1(C3CC[NH2+]C(N)C3)CCCN/C(=[NH+]\C)N1)C(=O)C1CCCCC1C2=O.

What is the InChIKey of [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium?

The InChIKey is ZRTCPOVGGXYKLY-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H53N5O5/c1-4-5-6-9-19-42-29(41)33-28(40)25-12-8-7-11-24(25)27(39)32(33,43-33)16-13-22(2)21-31(23-14-18-36-26(34)20-23)15-10-17-37-30(35-3)38-31/h13,23-26,36H,4-12,14-21,34H2,1-3H3,(H2,35,37,38)/p+2.

What are the key properties of [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium?

[4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium has a molecular weight of 601.83 g/mol, XLogP of 0.34, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(1a-hexoxycarbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl)-2-methylbut-2-enyl]-4-(2-aminopiperidin-1-ium-4-yl)-1,3-diazepan-2-ylidene]-methylazanium is sourced from PubChem (CID 163132893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).