1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine

C17H26N2 — CID 54518235

IUPAC1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine
SMILESC1=CC2CCCCC(=CCN3CCNCC3)C2C=C1
InChIInChI=1S/C17H26N2/c1-2-7-16(9-12-19-13-10-18-11-14-19)17-8-4-3-6-15(17)5-1/h3-4,6,8-9,15,17-18H,1-2,5,7,10-14H2
InChIKeyYNXKUHGVPVFHNL-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.75
Rot. Bonds2

About 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine

1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine (PubChem CID 54518235) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine
PubChem CID54518235
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine
SMILESC1=CC2CCCCC(=CCN3CCNCC3)C2C=C1
InChIInChI=1S/C17H26N2/c1-2-7-16(9-12-19-13-10-18-11-14-19)17-8-4-3-6-15(17)5-1/h3-4,6,8-9,15,17-18H,1-2,5,7,10-14H2
InChIKeyYNXKUHGVPVFHNL-UHFFFAOYSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine?
The IUPAC name of 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine (CID 54518235) is 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine.
What is the SMILES notation for 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine?
The canonical SMILES for 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine is C1=CC2CCCCC(=CCN3CCNCC3)C2C=C1.
What is the InChIKey of 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine?
The InChIKey is YNXKUHGVPVFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-7-16(9-12-19-13-10-18-11-14-19)17-8-4-3-6-15(17)5-1/h3-4,6,8-9,15,17-18H,1-2,5,7,10-14H2.
What are the key properties of 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine?
1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine has a molecular weight of 258.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4a,6,7,8,9,9a-hexahydrobenzo[7]annulen-5-ylidene)ethyl]piperazine is sourced from PubChem (CID 54518235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).