bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate

C50H66N4O6 — CID 99687826

IUPACbis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
SMILESO=C(CCCCCCCCC(=O)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C50H66N4O6/c55-45(37-51-29-33-53(34-30-51)49(41-19-9-5-10-20-41)42-21-11-6-12-22-42)39-59-47(57)27-17-3-1-2-4-18-28-48(58)60-40-46(56)38-52-31-35-54(36-32-52)50(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,45-46,49-50,55-56H,1-4,17-18,27-40H2/t45-,46-/m1/s1
InChIKeyVKKJJBKCSHHNOL-AWSIMMLFSA-N
MW819.10 g/mol
LogP6.73
Rot. Bonds23

About bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate

bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate (PubChem CID 99687826) has the molecular formula C50H66N4O6 and a molecular weight of 819.10 g/mol. Its IUPAC name is bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate.

Molecular Properties

Compound Namebis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
PubChem CID99687826
Molecular FormulaC50H66N4O6
Molecular Weight819.10 g/mol
Exact Mass818.50
IUPAC Namebis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate
SMILESO=C(CCCCCCCCC(=O)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C50H66N4O6/c55-45(37-51-29-33-53(34-30-51)49(41-19-9-5-10-20-41)42-21-11-6-12-22-42)39-59-47(57)27-17-3-1-2-4-18-28-48(58)60-40-46(56)38-52-31-35-54(36-32-52)50(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,45-46,49-50,55-56H,1-4,17-18,27-40H2/t45-,46-/m1/s1
InChIKeyVKKJJBKCSHHNOL-AWSIMMLFSA-N
XLogP6.73
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.10
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195
[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate
CID 171755760
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-ol
CID 2328997
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-[bis(4-chlorophenyl)methoxy]propan-2-ol
CID 98291992
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
trans-3-O-[(2S)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] 1-O-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 124820928
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
butyl N-[4-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]carbamate
CID 10392895
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
CID 3073540
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate?
The IUPAC name of bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate (CID 99687826) is bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate.
What is the SMILES notation for bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate?
The canonical SMILES for bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate is O=C(CCCCCCCCC(=O)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate?
The InChIKey is VKKJJBKCSHHNOL-AWSIMMLFSA-N. The full InChI is InChI=1S/C50H66N4O6/c55-45(37-51-29-33-53(34-30-51)49(41-19-9-5-10-20-41)42-21-11-6-12-22-42)39-59-47(57)27-17-3-1-2-4-18-28-48(58)60-40-46(56)38-52-31-35-54(36-32-52)50(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,45-46,49-50,55-56H,1-4,17-18,27-40H2/t45-,46-/m1/s1.
What are the key properties of bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate?
bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate has a molecular weight of 819.10 g/mol, XLogP of 6.73, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl] decanedioate is sourced from PubChem (CID 99687826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).