N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide

C27H52N4O2 — CID 155148465

IUPACN-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide
SMILESCCCCC(CCC)NC(=O)CCCCCn1cc(CCCCCCOC(C)CCC)nn1
InChIInChI=1S/C27H52N4O2/c1-5-8-18-25(17-7-3)28-27(32)20-13-11-14-21-31-23-26(29-30-31)19-12-9-10-15-22-33-24(4)16-6-2/h23-25H,5-22H2,1-4H3,(H,28,32)
InChIKeyWYJREAWIYCHFJI-UHFFFAOYSA-N
MW464.74 g/mol
LogP6.62
Rot. Bonds22

About N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide

N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide (PubChem CID 155148465) has the molecular formula C27H52N4O2 and a molecular weight of 464.74 g/mol. Its IUPAC name is N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide.

Molecular Properties

Compound NameN-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide
PubChem CID155148465
Molecular FormulaC27H52N4O2
Molecular Weight464.74 g/mol
Exact Mass464.41
IUPAC NameN-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide
SMILESCCCCC(CCC)NC(=O)CCCCCn1cc(CCCCCCOC(C)CCC)nn1
InChIInChI=1S/C27H52N4O2/c1-5-8-18-25(17-7-3)28-27(32)20-13-11-14-21-31-23-26(29-30-31)19-12-9-10-15-22-33-24(4)16-6-2/h23-25H,5-22H2,1-4H3,(H,28,32)
InChIKeyWYJREAWIYCHFJI-UHFFFAOYSA-N
XLogP6.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide?
The IUPAC name of N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide (CID 155148465) is N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide.
What is the SMILES notation for N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide?
The canonical SMILES for N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide is CCCCC(CCC)NC(=O)CCCCCn1cc(CCCCCCOC(C)CCC)nn1.
What is the InChIKey of N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide?
The InChIKey is WYJREAWIYCHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4O2/c1-5-8-18-25(17-7-3)28-27(32)20-13-11-14-21-31-23-26(29-30-31)19-12-9-10-15-22-33-24(4)16-6-2/h23-25H,5-22H2,1-4H3,(H,28,32).
What are the key properties of N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide?
N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide has a molecular weight of 464.74 g/mol, XLogP of 6.62, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide is sourced from PubChem (CID 155148465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).