12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine

C27H55N3 — CID 123187557

About 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine

12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine (PubChem CID 123187557) has the molecular formula C27H55N3 and a molecular weight of 421.76 g/mol. Its IUPAC name is 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine.

Molecular Properties

• Compound Name: 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine
• PubChem CID: 123187557
• Molecular Formula: C27H55N3
• Molecular Weight: 421.76 g/mol
• Exact Mass: 421.44
• IUPAC Name: 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine
• SMILES: CCNC(CC=CCC(C)(NCC)C(C)C(C)C)CCCC=CCCCC(N)CC
• InChI: InChI=1S/C27H55N3/c1-8-25(28)19-15-13-11-12-14-16-20-26(29-9-2)21-17-18-22-27(7,30-10-3)24(6)23(4)5/h11-12,17-18,23-26,29-30H,8-10,13-16,19-22,28H2,1-7H3
• InChIKey: IYSKUQWJLZQVFT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 50.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.76
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine?

The IUPAC name of 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine (CID 123187557) is 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine.

What is the SMILES notation for 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine?

The canonical SMILES for 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine is CCNC(CC=CCC(C)(NCC)C(C)C(C)C)CCCC=CCCCC(N)CC.

What is the InChIKey of 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine?

The InChIKey is IYSKUQWJLZQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55N3/c1-8-25(28)19-15-13-11-12-14-16-20-26(29-9-2)21-17-18-22-27(7,30-10-3)24(6)23(4)5/h11-12,17-18,23-26,29-30H,8-10,13-16,19-22,28H2,1-7H3.

What are the key properties of 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine?

12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine has a molecular weight of 421.76 g/mol, XLogP of 6.60, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,17-N-diethyl-17,18,19-trimethylicosa-7,14-diene-3,12,17-triamine is sourced from PubChem (CID 123187557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).