1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride

C36H60Cl2N2O — CID 56955425

IUPAC1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCN1CCN(CCOc2ccc(-c3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C36H58N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-37-28-30-38(31-29-37)32-33-39-36-25-23-35(24-26-36)34-21-18-17-19-22-34;;/h17-19,21-26H,2-16,20,27-33H2,1H3;2*1H
InChIKeySXRZZEUKQXVRSX-UHFFFAOYSA-N
MW607.80 g/mol
LogP10.46
Rot. Bonds22

About 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride

1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride (PubChem CID 56955425) has the molecular formula C36H60Cl2N2O and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
PubChem CID56955425
Molecular FormulaC36H60Cl2N2O
Molecular Weight607.80 g/mol
Exact Mass606.41
IUPAC Name1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCN1CCN(CCOc2ccc(-c3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C36H58N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-37-28-30-38(31-29-37)32-33-39-36-25-23-35(24-26-36)34-21-18-17-19-22-34;;/h17-19,21-26H,2-16,20,27-33H2,1H3;2*1H
InChIKeySXRZZEUKQXVRSX-UHFFFAOYSA-N
XLogP10.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
1-pentoxy-4-phenylbenzene
CID 7021155
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride (CID 56955425) is 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride is CCCCCCCCCCCCCCCCCCN1CCN(CCOc2ccc(-c3ccccc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride?
The InChIKey is SXRZZEUKQXVRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-37-28-30-38(31-29-37)32-33-39-36-25-23-35(24-26-36)34-21-18-17-19-22-34;;/h17-19,21-26H,2-16,20,27-33H2,1H3;2*1H.
What are the key properties of 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride?
1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride has a molecular weight of 607.80 g/mol, XLogP of 10.46, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 56955425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).