1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

C25H28NO3+ — CID 6988262

About 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone

1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (PubChem CID 6988262) has the molecular formula C25H28NO3+ and a molecular weight of 390.50 g/mol. Its IUPAC name is 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
• PubChem CID: 6988262
• Molecular Formula: C25H28NO3+
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.21
• IUPAC Name: 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone
• SMILES: CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](CCC2=CCCCC2)C1
• InChI: InChI=1S/C25H27NO3/c1-16(27)22-17(2)29-25-20-11-7-6-10-19(20)24-21(23(22)25)14-26(15-28-24)13-12-18-8-4-3-5-9-18/h6-8,10-11H,3-5,9,12-15H2,1-2H3/p+1
• InChIKey: KGCOTRKCMZTBSS-UHFFFAOYSA-O
• XLogP: 4.72
• TPSA: 43.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?

The IUPAC name of 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone (CID 6988262) is 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone.

What is the SMILES notation for 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?

The canonical SMILES for 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OC[NH+](CCC2=CCCCC2)C1.

What is the InChIKey of 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?

The InChIKey is KGCOTRKCMZTBSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27NO3/c1-16(27)22-17(2)29-25-20-11-7-6-10-19(20)24-21(23(22)25)14-26(15-28-24)13-12-18-8-4-3-5-9-18/h6-8,10-11H,3-5,9,12-15H2,1-2H3/p+1.

What are the key properties of 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone?

1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone has a molecular weight of 390.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-5-yl]ethanone is sourced from PubChem (CID 6988262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).