6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C36H64N8O4 — CID 91011720

IUPAC6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCOC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(OC)CCC63)C3CC(OC)CCC53)C3CC(OC)CCC43)C2C1
InChIInChI=1S/C36H64N8O4/c1-45-17-5-9-21-25(13-17)33-37-29(21)42-34-27-15-19(47-3)7-11-23(27)31(39-34)44-36-28-16-20(48-4)8-12-24(28)32(40-36)43-35-26-14-18(46-2)6-10-22(26)30(38-35)41-33/h17-44H,5-16H2,1-4H3
InChIKeyCOGZZVHHNRZABS-UHFFFAOYSA-N
MW672.96 g/mol
LogP1.11
Rot. Bonds4

About 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 91011720) has the molecular formula C36H64N8O4 and a molecular weight of 672.96 g/mol. Its IUPAC name is 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID91011720
Molecular FormulaC36H64N8O4
Molecular Weight672.96 g/mol
Exact Mass672.51
IUPAC Name6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCOC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(OC)CCC63)C3CC(OC)CCC53)C3CC(OC)CCC43)C2C1
InChIInChI=1S/C36H64N8O4/c1-45-17-5-9-21-25(13-17)33-37-29(21)42-34-27-15-19(47-3)7-11-23(27)31(39-34)44-36-28-16-20(48-4)8-12-24(28)32(40-36)43-35-26-14-18(46-2)6-10-22(26)30(38-35)41-33/h17-44H,5-16H2,1-4H3
InChIKeyCOGZZVHHNRZABS-UHFFFAOYSA-N
XLogP1.11
TPSA133.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 51.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 91011720) is 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is COC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CC(OC)CCC63)C3CC(OC)CCC53)C3CC(OC)CCC43)C2C1.
What is the InChIKey of 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is COGZZVHHNRZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N8O4/c1-45-17-5-9-21-25(13-17)33-37-29(21)42-34-27-15-19(47-3)7-11-23(27)31(39-34)44-36-28-16-20(48-4)8-12-24(28)32(40-36)43-35-26-14-18(46-2)6-10-22(26)30(38-35)41-33/h17-44H,5-16H2,1-4H3.
What are the key properties of 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 672.96 g/mol, XLogP of 1.11, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-tetramethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 91011720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).