[3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium

C42H67N6O5+3 — CID 163151791

About [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium

[3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium (PubChem CID 163151791) has the molecular formula C42H67N6O5+3 and a molecular weight of 736.03 g/mol. Its IUPAC name is [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium.

Molecular Properties

• Compound Name: [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium
• PubChem CID: 163151791
• Molecular Formula: C42H67N6O5+3
• Molecular Weight: 736.03 g/mol
• Exact Mass: 735.52
• IUPAC Name: [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium
• SMILES: C/[NH+]=C(\N)NC(CC(C)=CCC12OC1(C(=O)OCC1CC3CCC=CC3=CC1[NH2+]CC1CCCCC1)C(=O)C1CCCCC1C2=O)C1CC[NH2+]C(N)C1
• InChI: InChI=1S/C42H64N6O5/c1-26(20-35(48-40(44)45-2)30-17-19-46-36(43)23-30)16-18-41-37(49)32-14-8-9-15-33(32)38(50)42(41,53-41)39(51)52-25-31-21-28-12-6-7-13-29(28)22-34(31)47-24-27-10-4-3-5-11-27/h7,13,16,22,27-28,30-36,46-47H,3-6,8-12,14-15,17-21,23-25,43H2,1-2H3,(H3,44,45,48)/p+3
• InChIKey: CIAJZTAJUUJHGD-UHFFFAOYSA-Q
• XLogP: 0.39
• TPSA: 184.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium?

The IUPAC name of [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium (CID 163151791) is [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium.

What is the SMILES notation for [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium?

The canonical SMILES for [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium is C/[NH+]=C(\N)NC(CC(C)=CCC12OC1(C(=O)OCC1CC3CCC=CC3=CC1[NH2+]CC1CCCCC1)C(=O)C1CCCCC1C2=O)C1CC[NH2+]C(N)C1.

What is the InChIKey of [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium?

The InChIKey is CIAJZTAJUUJHGD-UHFFFAOYSA-Q. The full InChI is InChI=1S/C42H64N6O5/c1-26(20-35(48-40(44)45-2)30-17-19-46-36(43)23-30)16-18-41-37(49)32-14-8-9-15-33(32)38(50)42(41,53-41)39(51)52-25-31-21-28-12-6-7-13-29(28)22-34(31)47-24-27-10-4-3-5-11-27/h7,13,16,22,27-28,30-36,46-47H,3-6,8-12,14-15,17-21,23-25,43H2,1-2H3,(H3,44,45,48)/p+3.

What are the key properties of [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium?

[3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium has a molecular weight of 736.03 g/mol, XLogP of 0.39, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7a-[5-[[amino(methylazaniumylidene)methyl]amino]-5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-(cyclohexylmethyl)azanium is sourced from PubChem (CID 163151791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).