N-octadec-9-enylpiperazin-1-amine

C22H45N3 — CID 54245080

IUPACN-octadec-9-enylpiperazin-1-amine
SMILESCCCCCCCCC=CCCCCCCCCNN1CCNCC1
InChIInChI=1S/C22H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-25-21-19-23-20-22-25/h9-10,23-24H,2-8,11-22H2,1H3
InChIKeyQSRWMBLXSCEWSW-UHFFFAOYSA-N
MW351.62 g/mol
LogP5.43
Rot. Bonds17

About N-octadec-9-enylpiperazin-1-amine

N-octadec-9-enylpiperazin-1-amine (PubChem CID 54245080) has the molecular formula C22H45N3 and a molecular weight of 351.62 g/mol. Its IUPAC name is N-octadec-9-enylpiperazin-1-amine.

Molecular Properties

Compound NameN-octadec-9-enylpiperazin-1-amine
PubChem CID54245080
Molecular FormulaC22H45N3
Molecular Weight351.62 g/mol
Exact Mass351.36
IUPAC NameN-octadec-9-enylpiperazin-1-amine
SMILESCCCCCCCCC=CCCCCCCCCNN1CCNCC1
InChIInChI=1S/C22H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-25-21-19-23-20-22-25/h9-10,23-24H,2-8,11-22H2,1H3
InChIKeyQSRWMBLXSCEWSW-UHFFFAOYSA-N
XLogP5.43
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octadec-9-enylpiperazin-1-amine?
The IUPAC name of N-octadec-9-enylpiperazin-1-amine (CID 54245080) is N-octadec-9-enylpiperazin-1-amine.
What is the SMILES notation for N-octadec-9-enylpiperazin-1-amine?
The canonical SMILES for N-octadec-9-enylpiperazin-1-amine is CCCCCCCCC=CCCCCCCCCNN1CCNCC1.
What is the InChIKey of N-octadec-9-enylpiperazin-1-amine?
The InChIKey is QSRWMBLXSCEWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-25-21-19-23-20-22-25/h9-10,23-24H,2-8,11-22H2,1H3.
What are the key properties of N-octadec-9-enylpiperazin-1-amine?
N-octadec-9-enylpiperazin-1-amine has a molecular weight of 351.62 g/mol, XLogP of 5.43, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadec-9-enylpiperazin-1-amine is sourced from PubChem (CID 54245080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).