2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol

C41H74N8O7 — CID 91252131

IUPAC2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol
SMILESCCCOC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCO)CCCC63)C3C(OCCO)CCCC53)C3C(OCCO)CCCC43)C12
InChIInChI=1S/C41H74N8O7/c1-2-18-53-26-11-3-7-22-30(26)38-42-34(22)44-39-32-24(9-5-13-28(32)55-20-16-51)36(46-39)48-41-33-25(10-6-14-29(33)56-21-17-52)37(49-41)47-40-31-23(35(43-38)45-40)8-4-12-27(31)54-19-15-50/h22-52H,2-21H2,1H3
InChIKeyLVEVHLTWFJOSLZ-UHFFFAOYSA-N
MW791.09 g/mol
LogP-0.03
Rot. Bonds12

About 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol

2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol (PubChem CID 91252131) has the molecular formula C41H74N8O7 and a molecular weight of 791.09 g/mol. Its IUPAC name is 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol
PubChem CID91252131
Molecular FormulaC41H74N8O7
Molecular Weight791.09 g/mol
Exact Mass790.57
IUPAC Name2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol
SMILESCCCOC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCO)CCCC63)C3C(OCCO)CCCC53)C3C(OCCO)CCCC43)C12
InChIInChI=1S/C41H74N8O7/c1-2-18-53-26-11-3-7-22-30(26)38-42-34(22)44-39-32-24(9-5-13-28(32)55-20-16-51)36(46-39)48-41-33-25(10-6-14-29(33)56-21-17-52)37(49-41)47-40-31-23(35(43-38)45-40)8-4-12-27(31)54-19-15-50/h22-52H,2-21H2,1H3
InChIKeyLVEVHLTWFJOSLZ-UHFFFAOYSA-N
XLogP-0.03
TPSA193.85 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 5-0.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol?
The IUPAC name of 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol (CID 91252131) is 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol.
What is the SMILES notation for 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol?
The canonical SMILES for 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol is CCCOC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCO)CCCC63)C3C(OCCO)CCCC53)C3C(OCCO)CCCC43)C12.
What is the InChIKey of 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol?
The InChIKey is LVEVHLTWFJOSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N8O7/c1-2-18-53-26-11-3-7-22-30(26)38-42-34(22)44-39-32-24(9-5-13-28(32)55-20-16-51)36(46-39)48-41-33-25(10-6-14-29(33)56-21-17-52)37(49-41)47-40-31-23(35(43-38)45-40)8-4-12-27(31)54-19-15-50/h22-52H,2-21H2,1H3.
What are the key properties of 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol?
2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol has a molecular weight of 791.09 g/mol, XLogP of -0.03, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[23,32-bis(2-hydroxyethoxy)-14-propoxy-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]tetracontan-5-yl]oxy]ethanol is sourced from PubChem (CID 91252131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).