1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine

C24H38N2 — CID 143071761

IUPAC1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine
SMILESCCCCCN1CCN(C2=C(/C3=C/CCCCCC3)C=CCC=C2)CC1
InChIInChI=1S/C24H38N2/c1-2-3-12-17-25-18-20-26(21-19-25)24-16-11-7-10-15-23(24)22-13-8-5-4-6-9-14-22/h10-11,13,15-16H,2-9,12,14,17-21H2,1H3/b22-13+
InChIKeyWHTFHMOHEFYFHN-LPYMAVHISA-N
MW354.58 g/mol
LogP5.84
Rot. Bonds6

About 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine

1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine (PubChem CID 143071761) has the molecular formula C24H38N2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine.

Molecular Properties

Compound Name1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine
PubChem CID143071761
Molecular FormulaC24H38N2
Molecular Weight354.58 g/mol
Exact Mass354.30
IUPAC Name1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine
SMILESCCCCCN1CCN(C2=C(/C3=C/CCCCCC3)C=CCC=C2)CC1
InChIInChI=1S/C24H38N2/c1-2-3-12-17-25-18-20-26(21-19-25)24-16-11-7-10-15-23(24)22-13-8-5-4-6-9-14-22/h10-11,13,15-16H,2-9,12,14,17-21H2,1H3/b22-13+
InChIKeyWHTFHMOHEFYFHN-LPYMAVHISA-N
XLogP5.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine?
The IUPAC name of 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine (CID 143071761) is 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine.
What is the SMILES notation for 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine?
The canonical SMILES for 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine is CCCCCN1CCN(C2=C(/C3=C/CCCCCC3)C=CCC=C2)CC1.
What is the InChIKey of 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine?
The InChIKey is WHTFHMOHEFYFHN-LPYMAVHISA-N. The full InChI is InChI=1S/C24H38N2/c1-2-3-12-17-25-18-20-26(21-19-25)24-16-11-7-10-15-23(24)22-13-8-5-4-6-9-14-22/h10-11,13,15-16H,2-9,12,14,17-21H2,1H3/b22-13+.
What are the key properties of 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine?
1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine has a molecular weight of 354.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1E)-cycloocten-1-yl]cyclohepta-1,3,6-trien-1-yl]-4-pentylpiperazine is sourced from PubChem (CID 143071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).