[[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium

C28H47N5O6+2 — CID 163117260

About [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium

[[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium (PubChem CID 163117260) has the molecular formula C28H47N5O6+2 and a molecular weight of 549.71 g/mol. Its IUPAC name is [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium.

Molecular Properties

• Compound Name: [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
• PubChem CID: 163117260
• Molecular Formula: C28H47N5O6+2
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.35
• IUPAC Name: [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
• SMILES: C/[NH+]=C(\N)NC(CC(C)=CCC12OC1(C(=O)OCCCCO)C(=O)C1CCCCC1C2=O)C1CC[NH2+]C(N)C1
• InChI: InChI=1S/C28H45N5O6/c1-17(15-21(33-26(30)31-2)18-10-12-32-22(29)16-18)9-11-27-23(35)19-7-3-4-8-20(19)24(36)28(27,39-27)25(37)38-14-6-5-13-34/h9,18-22,32,34H,3-8,10-16,29H2,1-2H3,(H3,30,31,33)/p+2
• InChIKey: GJHMLZLYHCDAOB-UHFFFAOYSA-P
• XLogP: -2.26
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The IUPAC name of [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium (CID 163117260) is [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium.

What is the SMILES notation for [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The canonical SMILES for [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium is C/[NH+]=C(\N)NC(CC(C)=CCC12OC1(C(=O)OCCCCO)C(=O)C1CCCCC1C2=O)C1CC[NH2+]C(N)C1.

What is the InChIKey of [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

The InChIKey is GJHMLZLYHCDAOB-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H45N5O6/c1-17(15-21(33-26(30)31-2)18-10-12-32-22(29)16-18)9-11-27-23(35)19-7-3-4-8-20(19)24(36)28(27,39-27)25(37)38-14-6-5-13-34/h9,18-22,32,34H,3-8,10-16,29H2,1-2H3,(H3,30,31,33)/p+2.

What are the key properties of [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium?

[[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium has a molecular weight of 549.71 g/mol, XLogP of -2.26, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-[1a-(4-hydroxybutoxycarbonyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium is sourced from PubChem (CID 163117260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).