ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate

C34H39N4O3+ — CID 165069293

About ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate

ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate (PubChem CID 165069293) has the molecular formula C34H39N4O3+ and a molecular weight of 551.71 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
• PubChem CID: 165069293
• Molecular Formula: C34H39N4O3+
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.30
• IUPAC Name: ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCCNCc1[nH][n+](C)c(C)c1-3
• InChI: InChI=1S/C34H38N4O3/c1-4-40-34(39)33-27(17-11-21-41-30-18-9-13-24-12-5-6-14-25(24)30)26-15-10-16-28-31-23(2)37(3)36-29(31)22-35-19-7-8-20-38(33)32(26)28/h5-6,9-10,12-16,18,35H,4,7-8,11,17,19-22H2,1-3H3/p+1
• InChIKey: SMKFSAJUIARWMC-UHFFFAOYSA-O
• XLogP: 5.99
• TPSA: 72.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?

The IUPAC name of ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate (CID 165069293) is ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate.

What is the SMILES notation for ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?

The canonical SMILES for ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCCNCc1[nH][n+](C)c(C)c1-3.

What is the InChIKey of ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?

The InChIKey is SMKFSAJUIARWMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N4O3/c1-4-40-34(39)33-27(17-11-21-41-30-18-9-13-24-12-5-6-14-25(24)30)26-15-10-16-28-31-23(2)37(3)36-29(31)22-35-19-7-8-20-38(33)32(26)28/h5-6,9-10,12-16,18,35H,4,7-8,11,17,19-22H2,1-3H3/p+1.

What are the key properties of ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate?

ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-5,8,13-triaza-4-azoniatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate is sourced from PubChem (CID 165069293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).