18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C27H27N3 — CID 59467624

IUPAC18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCCCCCc1ccc2nc3cc4nc5cc(CC)ccc5cc4nc3cc2c1
InChIInChI=1S/C27H27N3/c1-3-5-6-7-8-19-10-12-22-21(13-19)16-25-26(28-22)17-27-24(30-25)15-20-11-9-18(4-2)14-23(20)29-27/h9-17H,3-8H2,1-2H3
InChIKeyWUJSXQCBKFXVTI-UHFFFAOYSA-N
MW393.53 g/mol
LogP7.17
Rot. Bonds6

About 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 59467624) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID59467624
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCCCCCc1ccc2nc3cc4nc5cc(CC)ccc5cc4nc3cc2c1
InChIInChI=1S/C27H27N3/c1-3-5-6-7-8-19-10-12-22-21(13-19)16-25-26(28-22)17-27-24(30-25)15-20-11-9-18(4-2)14-23(20)29-27/h9-17H,3-8H2,1-2H3
InChIKeyWUJSXQCBKFXVTI-UHFFFAOYSA-N
XLogP7.17
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 59467624) is 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CCCCCCc1ccc2nc3cc4nc5cc(CC)ccc5cc4nc3cc2c1.
What is the InChIKey of 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is WUJSXQCBKFXVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-3-5-6-7-8-19-10-12-22-21(13-19)16-25-26(28-22)17-27-24(30-25)15-20-11-9-18(4-2)14-23(20)29-27/h9-17H,3-8H2,1-2H3.
What are the key properties of 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 393.53 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethyl-7-hexyl-2,11,15-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 59467624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).