15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C27H29N2+ — CID 164722962

About 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722962) has the molecular formula C27H29N2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• PubChem CID: 164722962
• Molecular Formula: C27H29N2+
• Molecular Weight: 381.54 g/mol
• Exact Mass: 381.23
• IUPAC Name: 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• SMILES: Cc1c2c(cc3ccccc13)N(C)c1cc(CC(C)(C)C)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C27H29N2/c1-17-21-10-8-7-9-19(21)15-23-24(17)26-25-20(11-12-28(26)5)13-18(16-27(2,3)4)14-22(25)29(23)6/h7-15H,16H2,1-6H3/q+1
• InChIKey: AHNSJMJUUKKCOY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.54
LogP ≤ 5	6.46
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 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The IUPAC name of 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164722962) is 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

What is the SMILES notation for 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The canonical SMILES for 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is Cc1c2c(cc3ccccc13)N(C)c1cc(CC(C)(C)C)cc3cc[n+](C)c-2c13.

What is the InChIKey of 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The InChIKey is AHNSJMJUUKKCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2/c1-17-21-10-8-7-9-19(21)15-23-24(17)26-25-20(11-12-28(26)5)13-18(16-27(2,3)4)14-22(25)29(23)6/h7-15H,16H2,1-6H3/q+1.

What are the key properties of 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 381.54 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,2-dimethylpropyl)-3,12,20-trimethyl-12-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).