2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide

C34H42N2O2P+ — CID 171770358

About 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide

2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide (PubChem CID 171770358) has the molecular formula C34H42N2O2P+ and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide.

Molecular Properties

• Compound Name: 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide
• PubChem CID: 171770358
• Molecular Formula: C34H42N2O2P+
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.30
• IUPAC Name: 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide
• SMILES: CCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4(C)C)C(C)(C)CCN3C
• InChI: InChI=1S/C34H42N2O2P/c1-9-38-39(37)30-20-28-26(33(3,4)14-16-35(28)7)18-24(30)32(23-13-11-10-12-22(23)2)25-19-27-29(21-31(25)39)36(8)17-15-34(27,5)6/h10-13,18-21H,9,14-17H2,1-8H3/q+1
• InChIKey: PTMULHHGKSYQRX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 32.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide?

The IUPAC name of 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide (CID 171770358) is 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide.

What is the SMILES notation for 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide?

The canonical SMILES for 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide is CCOP1(=O)c2cc3c(cc2C(c2ccccc2C)=c2cc4c(cc21)=[N+](C)CCC4(C)C)C(C)(C)CCN3C.

What is the InChIKey of 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide?

The InChIKey is PTMULHHGKSYQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O2P/c1-9-38-39(37)30-20-28-26(33(3,4)14-16-35(28)7)18-24(30)32(23-13-11-10-12-22(23)2)25-19-27-29(21-31(25)39)36(8)17-15-34(27,5)6/h10-13,18-21H,9,14-17H2,1-8H3/q+1.

What are the key properties of 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide?

2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide has a molecular weight of 541.70 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6,9,9,17,17,20-hexamethyl-13-(2-methylphenyl)-20-aza-6-azonia-2λ5-phosphapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene 2-oxide is sourced from PubChem (CID 171770358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).