methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate

C26H46N2O10 — CID 4584644

IUPACmethyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCOCCOCCN(C(=O)CCCCC(=O)OC)CCOCCOCC1
InChIInChI=1S/C26H46N2O10/c1-33-25(31)9-5-3-7-23(29)27-11-15-35-19-21-37-17-13-28(14-18-38-22-20-36-16-12-27)24(30)8-4-6-10-26(32)34-2/h3-22H2,1-2H3
InChIKeyPMZWKGZPOFCWJG-UHFFFAOYSA-N
MW546.66 g/mol
LogP1.19
Rot. Bonds10

About methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate

methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate (PubChem CID 4584644) has the molecular formula C26H46N2O10 and a molecular weight of 546.66 g/mol. Its IUPAC name is methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate
PubChem CID4584644
Molecular FormulaC26H46N2O10
Molecular Weight546.66 g/mol
Exact Mass546.32
IUPAC Namemethyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCOCCOCCN(C(=O)CCCCC(=O)OC)CCOCCOCC1
InChIInChI=1S/C26H46N2O10/c1-33-25(31)9-5-3-7-23(29)27-11-15-35-19-21-37-17-13-28(14-18-38-22-20-36-16-12-27)24(30)8-4-6-10-26(32)34-2/h3-22H2,1-2H3
InChIKeyPMZWKGZPOFCWJG-UHFFFAOYSA-N
XLogP1.19
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate (CID 4584644) is methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCOCCOCCN(C(=O)CCCCC(=O)OC)CCOCCOCC1.
What is the InChIKey of methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate?
The InChIKey is PMZWKGZPOFCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O10/c1-33-25(31)9-5-3-7-23(29)27-11-15-35-19-21-37-17-13-28(14-18-38-22-20-36-16-12-27)24(30)8-4-6-10-26(32)34-2/h3-22H2,1-2H3.
What are the key properties of methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate?
methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate has a molecular weight of 546.66 g/mol, XLogP of 1.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate is sourced from PubChem (CID 4584644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).