12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene

C24H25N2+ — CID 123193472

About 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene

12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene (PubChem CID 123193472) has the molecular formula C24H25N2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene.

Molecular Properties

• Compound Name: 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene
• PubChem CID: 123193472
• Molecular Formula: C24H25N2+
• Molecular Weight: 341.48 g/mol
• Exact Mass: 341.20
• IUPAC Name: 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene
• SMILES: C=C1CC(CC)(CC)n2c(C)c[n+]3c4ccccc4c4cccc1c4c23
• InChI: InChI=1S/C24H25N2/c1-5-24(6-2)14-16(3)18-11-9-12-20-19-10-7-8-13-21(19)25-15-17(4)26(24)23(25)22(18)20/h7-13,15H,3,5-6,14H2,1-2,4H3/q+1
• InChIKey: XPWVREQFESTNNC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 9.03 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene?

The IUPAC name of 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene (CID 123193472) is 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene.

What is the SMILES notation for 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene?

The canonical SMILES for 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene is C=C1CC(CC)(CC)n2c(C)c[n+]3c4ccccc4c4cccc1c4c23.

What is the InChIKey of 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene?

The InChIKey is XPWVREQFESTNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2/c1-5-24(6-2)14-16(3)18-11-9-12-20-19-10-7-8-13-21(19)25-15-17(4)26(24)23(25)22(18)20/h7-13,15H,3,5-6,14H2,1-2,4H3/q+1.

What are the key properties of 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene?

12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene has a molecular weight of 341.48 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-diethyl-10-methyl-14-methylidene-11-aza-8-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(19),2,4,6,8(20),9,15,17-octaene is sourced from PubChem (CID 123193472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).