bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate

C116H228N2O6 — CID 150064003

IUPACbis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate
SMILESCCCCCCCCCCC1(CCCCCCCCCC)CC(OC(=O)CCCCCCCCC(=O)OC2CC(CCCCCCCCCC)(CCCCCCCCCC)N(OCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C2)CC(CCCCCCCCCC)(CCCCCCCCCC)N1OCCCCCCCC
InChIInChI=1S/C116H228N2O6/c1-11-21-31-41-51-61-71-83-95-113(96-84-72-62-52-42-32-22-12-2)105-109(106-114(97-85-73-63-53-43-33-23-13-3,98-86-74-64-54-44-34-24-14-4)117(113)121-103-91-79-49-39-29-19-9)123-111(119)93-81-69-59-60-70-82-94-112(120)124-110-107-115(99-87-75-65-55-45-35-25-15-5,100-88-76-66-56-46-36-26-16-6)118(122-104-92-80-50-40-30-20-10)116(108-110,101-89-77-67-57-47-37-27-17-7)102-90-78-68-58-48-38-28-18-8/h109-110H,11-108H2,1-10H3
InChIKeyDNWOQQOKDYNKAN-UHFFFAOYSA-N
MW1747.11 g/mol
LogP39.91
Rot. Bonds99

About bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate

bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate (PubChem CID 150064003) has the molecular formula C116H228N2O6 and a molecular weight of 1747.11 g/mol. Its IUPAC name is bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate.

Molecular Properties

Compound Namebis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate
PubChem CID150064003
Molecular FormulaC116H228N2O6
Molecular Weight1747.11 g/mol
Exact Mass1745.76
IUPAC Namebis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate
SMILESCCCCCCCCCCC1(CCCCCCCCCC)CC(OC(=O)CCCCCCCCC(=O)OC2CC(CCCCCCCCCC)(CCCCCCCCCC)N(OCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C2)CC(CCCCCCCCCC)(CCCCCCCCCC)N1OCCCCCCCC
InChIInChI=1S/C116H228N2O6/c1-11-21-31-41-51-61-71-83-95-113(96-84-72-62-52-42-32-22-12-2)105-109(106-114(97-85-73-63-53-43-33-23-13-3,98-86-74-64-54-44-34-24-14-4)117(113)121-103-91-79-49-39-29-19-9)123-111(119)93-81-69-59-60-70-82-94-112(120)124-110-107-115(99-87-75-65-55-45-35-25-15-5,100-88-76-66-56-46-36-26-16-6)118(122-104-92-80-50-40-30-20-10)116(108-110,101-89-77-67-57-47-37-27-17-7)102-90-78-68-58-48-38-28-18-8/h109-110H,11-108H2,1-10H3
InChIKeyDNWOQQOKDYNKAN-UHFFFAOYSA-N
XLogP39.91
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds99
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001747.11
LogP ≤ 539.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate?
The IUPAC name of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate (CID 150064003) is bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate.
What is the SMILES notation for bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate?
The canonical SMILES for bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate is CCCCCCCCCCC1(CCCCCCCCCC)CC(OC(=O)CCCCCCCCC(=O)OC2CC(CCCCCCCCCC)(CCCCCCCCCC)N(OCCCCCCCC)C(CCCCCCCCCC)(CCCCCCCCCC)C2)CC(CCCCCCCCCC)(CCCCCCCCCC)N1OCCCCCCCC.
What is the InChIKey of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate?
The InChIKey is DNWOQQOKDYNKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H228N2O6/c1-11-21-31-41-51-61-71-83-95-113(96-84-72-62-52-42-32-22-12-2)105-109(106-114(97-85-73-63-53-43-33-23-13-3,98-86-74-64-54-44-34-24-14-4)117(113)121-103-91-79-49-39-29-19-9)123-111(119)93-81-69-59-60-70-82-94-112(120)124-110-107-115(99-87-75-65-55-45-35-25-15-5,100-88-76-66-56-46-36-26-16-6)118(122-104-92-80-50-40-30-20-10)116(108-110,101-89-77-67-57-47-37-27-17-7)102-90-78-68-58-48-38-28-18-8/h109-110H,11-108H2,1-10H3.
What are the key properties of bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate?
bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate has a molecular weight of 1747.11 g/mol, XLogP of 39.91, 99 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetrakis-decyl-1-octoxypiperidin-4-yl) decanedioate is sourced from PubChem (CID 150064003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).