dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

C22H42N2O8 — CID 660708

IUPACdibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESCCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1
InChIInChI=1S/C22H42N2O8/c1-3-5-11-31-21(25)23-7-13-27-17-19-29-15-9-24(22(26)32-12-6-4-2)10-16-30-20-18-28-14-8-23/h3-20H2,1-2H3
InChIKeyGUPJBGSLJRKKIS-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.54
Rot. Bonds6

About dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate

dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (PubChem CID 660708) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.

Molecular Properties

Compound Namedibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
PubChem CID660708
Molecular FormulaC22H42N2O8
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Namedibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
SMILESCCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1
InChIInChI=1S/C22H42N2O8/c1-3-5-11-31-21(25)23-7-13-27-17-19-29-15-9-24(22(26)32-12-6-4-2)10-16-30-20-18-28-14-8-23/h3-20H2,1-2H3
InChIKeyGUPJBGSLJRKKIS-UHFFFAOYSA-N
XLogP2.54
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.54
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 dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The IUPAC name of dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate (CID 660708) is dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate.
What is the SMILES notation for dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The canonical SMILES for dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1.
What is the InChIKey of dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
The InChIKey is GUPJBGSLJRKKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O8/c1-3-5-11-31-21(25)23-7-13-27-17-19-29-15-9-24(22(26)32-12-6-4-2)10-16-30-20-18-28-14-8-23/h3-20H2,1-2H3.
What are the key properties of dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate?
dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate has a molecular weight of 462.58 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate is sourced from PubChem (CID 660708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).