triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium

C30H42N4O4+2 — CID 101415047

About triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium

triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium (PubChem CID 101415047) has the molecular formula C30H42N4O4+2 and a molecular weight of 522.69 g/mol. Its IUPAC name is triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium.

Molecular Properties

• Compound Name: triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium
• PubChem CID: 101415047
• Molecular Formula: C30H42N4O4+2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium
• SMILES: CC[N+](CC)(CC)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC[N+](CC)(CC)CC)C3=O
• InChI: InChI=1S/C30H42N4O4/c1-7-33(8-2,9-3)19-17-31-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(31)36)30(38)32(29(23)37)18-20-34(10-4,11-5)12-6/h13-16H,7-12,17-20H2,1-6H3/q+2
• InChIKey: UMKAIAMLFSVNPB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium?

The IUPAC name of triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium (CID 101415047) is triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium.

What is the SMILES notation for triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium?

The canonical SMILES for triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium is CC[N+](CC)(CC)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC[N+](CC)(CC)CC)C3=O.

What is the InChIKey of triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium?

The InChIKey is UMKAIAMLFSVNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-7-33(8-2,9-3)19-17-31-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(31)36)30(38)32(29(23)37)18-20-34(10-4,11-5)12-6/h13-16H,7-12,17-20H2,1-6H3/q+2.

What are the key properties of triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium?

triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium has a molecular weight of 522.69 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[2-[5,7,12,14-tetraoxo-13-[2-(triethylazaniumyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethyl]azanium is sourced from PubChem (CID 101415047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).