1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine

C25H39N — CID 162826906

IUPAC1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine
SMILESCCCCCC1=CCC2(C)C3(CCC(C)C24CCC(C)=C4C3)C1N1CC1
InChIInChI=1S/C25H39N/c1-5-6-7-8-20-11-12-23(4)24(22(20)26-15-16-26)13-10-19(3)25(23)14-9-18(2)21(25)17-24/h11,19,22H,5-10,12-17H2,1-4H3
InChIKeyVZAPAZLMTOYKEU-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.50
Rot. Bonds5

About 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine

1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine (PubChem CID 162826906) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine.

Molecular Properties

Compound Name1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine
PubChem CID162826906
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine
SMILESCCCCCC1=CCC2(C)C3(CCC(C)C24CCC(C)=C4C3)C1N1CC1
InChIInChI=1S/C25H39N/c1-5-6-7-8-20-11-12-23(4)24(22(20)26-15-16-26)13-10-19(3)25(23)14-9-18(2)21(25)17-24/h11,19,22H,5-10,12-17H2,1-4H3
InChIKeyVZAPAZLMTOYKEU-UHFFFAOYSA-N
XLogP6.50
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine?
The IUPAC name of 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine (CID 162826906) is 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine.
What is the SMILES notation for 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine?
The canonical SMILES for 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine is CCCCCC1=CCC2(C)C3(CCC(C)C24CCC(C)=C4C3)C1N1CC1.
What is the InChIKey of 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine?
The InChIKey is VZAPAZLMTOYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N/c1-5-6-7-8-20-11-12-23(4)24(22(20)26-15-16-26)13-10-19(3)25(23)14-9-18(2)21(25)17-24/h11,19,22H,5-10,12-17H2,1-4H3.
What are the key properties of 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine?
1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine has a molecular weight of 353.59 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,10,13-trimethyl-5-pentyl-6-tetracyclo[5.5.3.01,9.02,7]pentadeca-4,9-dienyl)aziridine is sourced from PubChem (CID 162826906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).