1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride

C30H48Cl2N2O2 — CID 155568603

IUPAC1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(OCCCCCCCN2CCN(CCCCCCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C30H46N2O2.2ClH/c1(5-15-27-33-29-17-9-7-10-18-29)3-13-21-31-23-25-32(26-24-31)22-14-4-2-6-16-28-34-30-19-11-8-12-20-30;;/h7-12,17-20H,1-6,13-16,21-28H2;2*1H
InChIKeyARHFBDFEMSATAE-UHFFFAOYSA-N
MW539.63 g/mol
LogP7.51
Rot. Bonds18

About 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride

1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride (PubChem CID 155568603) has the molecular formula C30H48Cl2N2O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
PubChem CID155568603
Molecular FormulaC30H48Cl2N2O2
Molecular Weight539.63 g/mol
Exact Mass538.31
IUPAC Name1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
SMILESCl.Cl.c1ccc(OCCCCCCCN2CCN(CCCCCCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C30H46N2O2.2ClH/c1(5-15-27-33-29-17-9-7-10-18-29)3-13-21-31-23-25-32(26-24-31)22-14-4-2-6-16-28-34-30-19-11-8-12-20-30;;/h7-12,17-20H,1-6,13-16,21-28H2;2*1H
InChIKeyARHFBDFEMSATAE-UHFFFAOYSA-N
XLogP7.51
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10515643
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
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CID 51072960
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
CID 56955425
1-(3-phenoxypropyl)piperazine
CID 2760351
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
CID 80668169
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride?
The IUPAC name of 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride (CID 155568603) is 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride.
What is the SMILES notation for 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride?
The canonical SMILES for 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride is Cl.Cl.c1ccc(OCCCCCCCN2CCN(CCCCCCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride?
The InChIKey is ARHFBDFEMSATAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O2.2ClH/c1(5-15-27-33-29-17-9-7-10-18-29)3-13-21-31-23-25-32(26-24-31)22-14-4-2-6-16-28-34-30-19-11-8-12-20-30;;/h7-12,17-20H,1-6,13-16,21-28H2;2*1H.
What are the key properties of 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride?
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride has a molecular weight of 539.63 g/mol, XLogP of 7.51, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride is sourced from PubChem (CID 155568603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).