4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C24H30N3O+ — CID 10076856

About 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 10076856) has the molecular formula C24H30N3O+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
• PubChem CID: 10076856
• Molecular Formula: C24H30N3O+
• Molecular Weight: 376.52 g/mol
• Exact Mass: 376.24
• IUPAC Name: 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
• SMILES: CCCCCn1c2cc(OC)ccc2c2cc[n+]3nc(CC)c(CC)cc3c21
• InChI: InChI=1S/C24H30N3O/c1-5-8-9-13-26-22-16-18(28-4)10-11-19(22)20-12-14-27-23(24(20)26)15-17(6-2)21(7-3)25-27/h10-12,14-16H,5-9,13H2,1-4H3/q+1
• InChIKey: OWLKHNMSEJYANE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 31.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The IUPAC name of 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 10076856) is 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

What is the SMILES notation for 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The canonical SMILES for 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is CCCCCn1c2cc(OC)ccc2c2cc[n+]3nc(CC)c(CC)cc3c21.

What is the InChIKey of 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The InChIKey is OWLKHNMSEJYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O/c1-5-8-9-13-26-22-16-18(28-4)10-11-19(22)20-12-14-27-23(24(20)26)15-17(6-2)21(7-3)25-27/h10-12,14-16H,5-9,13H2,1-4H3/q+1.

What are the key properties of 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 376.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-diethyl-14-methoxy-17-pentyl-6,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 10076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).