4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione

C47H91NO4 — CID 166667950

IUPAC4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
SMILESCCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCN(CC)CC)CCCCCCCCCCOC(=O)C1
InChIInChI=1S/C47H91NO4/c1-5-9-31-44-35-27-21-22-28-36-45(32-10-6-2)42-47(50)52-40-30-24-18-14-12-16-20-26-34-43(37-38-48(7-3)8-4)33-25-19-15-11-13-17-23-29-39-51-46(49)41-44/h43-45H,5-42H2,1-4H3
InChIKeyWPDYHTFRLMTCBU-UHFFFAOYSA-N
MW734.25 g/mol
LogP14.19
Rot. Bonds11

About 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione

4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione (PubChem CID 166667950) has the molecular formula C47H91NO4 and a molecular weight of 734.25 g/mol. Its IUPAC name is 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione.

Molecular Properties

Compound Name4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
PubChem CID166667950
Molecular FormulaC47H91NO4
Molecular Weight734.25 g/mol
Exact Mass733.69
IUPAC Name4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione
SMILESCCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCN(CC)CC)CCCCCCCCCCOC(=O)C1
InChIInChI=1S/C47H91NO4/c1-5-9-31-44-35-27-21-22-28-36-45(32-10-6-2)42-47(50)52-40-30-24-18-14-12-16-20-26-34-43(37-38-48(7-3)8-4)33-25-19-15-11-13-17-23-29-39-51-46(49)41-44/h43-45H,5-42H2,1-4H3
InChIKeyWPDYHTFRLMTCBU-UHFFFAOYSA-N
XLogP14.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.25
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The IUPAC name of 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione (CID 166667950) is 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione.
What is the SMILES notation for 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The canonical SMILES for 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione is CCCCC1CCCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCN(CC)CC)CCCCCCCCCCOC(=O)C1.
What is the InChIKey of 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
The InChIKey is WPDYHTFRLMTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO4/c1-5-9-31-44-35-27-21-22-28-36-45(32-10-6-2)42-47(50)52-40-30-24-18-14-12-16-20-26-34-43(37-38-48(7-3)8-4)33-25-19-15-11-13-17-23-29-39-51-46(49)41-44/h43-45H,5-42H2,1-4H3.
What are the key properties of 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione?
4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione has a molecular weight of 734.25 g/mol, XLogP of 14.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibutyl-25-[2-(diethylamino)ethyl]-1,14-dioxacyclopentatriacontane-2,13-dione is sourced from PubChem (CID 166667950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).