[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol

C87H162N2O — CID 164575297

IUPAC[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)Cc1cc(CN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)cc(C(O)c2ccccc2)c1
InChIInChI=1S/C87H162N2O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-68-74-88(75-69-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-83-78-84(80-86(79-83)87(90)85-72-66-65-67-73-85)82-89(76-70-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-71-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-67,72-73,78-80,87,90H,5-64,68-71,74-77,81-82H2,1-4H3
InChIKeyQOUCSKFUGQDUMQ-UHFFFAOYSA-N
MW1252.27 g/mol
LogP29.42
Rot. Bonds74

About [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol

[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol (PubChem CID 164575297) has the molecular formula C87H162N2O and a molecular weight of 1252.27 g/mol. Its IUPAC name is [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol.

Molecular Properties

Compound Name[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol
PubChem CID164575297
Molecular FormulaC87H162N2O
Molecular Weight1252.27 g/mol
Exact Mass1251.27
IUPAC Name[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)Cc1cc(CN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)cc(C(O)c2ccccc2)c1
InChIInChI=1S/C87H162N2O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-68-74-88(75-69-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-83-78-84(80-86(79-83)87(90)85-72-66-65-67-73-85)82-89(76-70-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-71-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-67,72-73,78-80,87,90H,5-64,68-71,74-77,81-82H2,1-4H3
InChIKeyQOUCSKFUGQDUMQ-UHFFFAOYSA-N
XLogP29.42
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds74
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.27
LogP ≤ 529.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol?
The IUPAC name of [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol (CID 164575297) is [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol.
What is the SMILES notation for [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol?
The canonical SMILES for [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)Cc1cc(CN(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)cc(C(O)c2ccccc2)c1.
What is the InChIKey of [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol?
The InChIKey is QOUCSKFUGQDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H162N2O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-68-74-88(75-69-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81-83-78-84(80-86(79-83)87(90)85-72-66-65-67-73-85)82-89(76-70-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-71-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-67,72-73,78-80,87,90H,5-64,68-71,74-77,81-82H2,1-4H3.
What are the key properties of [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol?
[3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol has a molecular weight of 1252.27 g/mol, XLogP of 29.42, 74 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(dioctadecylamino)methyl]phenyl]-phenylmethanol is sourced from PubChem (CID 164575297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).