6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

C30H29N2+ — CID 160811505

About 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 160811505) has the molecular formula C30H29N2+ and a molecular weight of 417.58 g/mol. Its IUPAC name is 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
• PubChem CID: 160811505
• Molecular Formula: C30H29N2+
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.23
• IUPAC Name: 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
• SMILES: Cc1cc(C)c(C)c(-c2c3c(c(C)n[n+]2C)-c2ccc4c(c2C3)Cc2cccc(C)c2-4)c1
• InChI: InChI=1S/C30H29N2/c1-16-12-18(3)19(4)24(13-16)30-27-15-26-23(29(27)20(5)31-32(30)6)11-10-22-25(26)14-21-9-7-8-17(2)28(21)22/h7-13H,14-15H2,1-6H3/q+1
• InChIKey: ZWUGJNTUKUFNNT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

The IUPAC name of 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (CID 160811505) is 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

What is the SMILES notation for 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

The canonical SMILES for 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is Cc1cc(C)c(C)c(-c2c3c(c(C)n[n+]2C)-c2ccc4c(c2C3)Cc2cccc(C)c2-4)c1.

What is the InChIKey of 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

The InChIKey is ZWUGJNTUKUFNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2/c1-16-12-18(3)19(4)24(13-16)30-27-15-26-23(29(27)20(5)31-32(30)6)11-10-22-25(26)14-21-9-7-8-17(2)28(21)22/h7-13H,14-15H2,1-6H3/q+1.

What are the key properties of 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?

6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 417.58 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8,15-trimethyl-5-(2,3,5-trimethylphenyl)-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 160811505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).