2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C32H39N3O12 — CID 22949687

IUPAC2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C32H39N3O12/c36-23-13-14-24(37)33(23)19-7-1-4-10-29(42)45-22-32(46-30(43)11-5-2-8-20-34-25(38)15-16-26(34)39)47-31(44)12-6-3-9-21-35-27(40)17-18-28(35)41/h13-18,32H,1-12,19-22H2
InChIKeyIODMDUKWZIFCHD-UHFFFAOYSA-N
MW657.67 g/mol
LogP1.40
Rot. Bonds22

About 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 22949687) has the molecular formula C32H39N3O12 and a molecular weight of 657.67 g/mol. Its IUPAC name is 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID22949687
Molecular FormulaC32H39N3O12
Molecular Weight657.67 g/mol
Exact Mass657.25
IUPAC Name2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C32H39N3O12/c36-23-13-14-24(37)33(23)19-7-1-4-10-29(42)45-22-32(46-30(43)11-5-2-8-20-34-25(38)15-16-26(34)39)47-31(44)12-6-3-9-21-35-27(40)17-18-28(35)41/h13-18,32H,1-12,19-22H2
InChIKeyIODMDUKWZIFCHD-UHFFFAOYSA-N
XLogP1.40
TPSA191.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 22949687) is 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is IODMDUKWZIFCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O12/c36-23-13-14-24(37)33(23)19-7-1-4-10-29(42)45-22-32(46-30(43)11-5-2-8-20-34-25(38)15-16-26(34)39)47-31(44)12-6-3-9-21-35-27(40)17-18-28(35)41/h13-18,32H,1-12,19-22H2.
What are the key properties of 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 657.67 g/mol, XLogP of 1.40, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 22949687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).