7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

C29H27N2+ — CID 159757647

About 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (PubChem CID 159757647) has the molecular formula C29H27N2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
• PubChem CID: 159757647
• Molecular Formula: C29H27N2+
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.22
• IUPAC Name: 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
• SMILES: Cc1cc(C)c(C)c(-c2c3c(nc[n+]2C)-c2cc4c(cc2C3)-c2cccc(C)c2C4)c1
• InChI: InChI=1S/C29H27N2/c1-16-9-18(3)19(4)24(10-16)29-27-14-21-12-25-20(11-23-17(2)7-6-8-22(23)25)13-26(21)28(27)30-15-31(29)5/h6-10,12-13,15H,11,14H2,1-5H3/q+1
• InChIKey: UJXYMRGOLFOISZ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	5.95
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 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

The IUPAC name of 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (CID 159757647) is 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

What is the SMILES notation for 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

The canonical SMILES for 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is Cc1cc(C)c(C)c(-c2c3c(nc[n+]2C)-c2cc4c(cc2C3)-c2cccc(C)c2C4)c1.

What is the InChIKey of 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

The InChIKey is UJXYMRGOLFOISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2/c1-16-9-18(3)19(4)24(10-16)29-27-14-21-12-25-20(11-23-17(2)7-6-8-22(23)25)13-26(21)28(27)30-15-31(29)5/h6-10,12-13,15H,11,14H2,1-5H3/q+1.

What are the key properties of 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?

7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene has a molecular weight of 403.55 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-dimethyl-8-(2,3,5-trimethylphenyl)-5-aza-7-azoniapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 159757647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).