1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol

C52H112N6O25 — CID 129270703

IUPAC1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
SMILESOCCN(CCO)CC(O)COCC(COCC(O)CN(CCO)CCO)(COCC(O)CN(CCO)CCO)COCC(COCC(O)CN(CCO)CCO)(COCC(O)CN(CCO)CCO)COCC(O)CN(CCO)CCO
InChIInChI=1S/C52H112N6O25/c59-13-1-53(2-14-60)25-45(71)31-77-37-51(38-78-32-46(72)26-54(3-15-61)4-16-62,39-79-33-47(73)27-55(5-17-63)6-18-64)43-83-44-52(40-80-34-48(74)28-56(7-19-65)8-20-66,41-81-35-49(75)29-57(9-21-67)10-22-68)42-82-36-50(76)30-58(11-23-69)12-24-70/h45-50,59-76H,1-44H2
InChIKeyQEBOLMHTMRXNSV-UHFFFAOYSA-N
MW1221.48 g/mol
LogP-11.04
Rot. Bonds64

About 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol (PubChem CID 129270703) has the molecular formula C52H112N6O25 and a molecular weight of 1221.48 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
PubChem CID129270703
Molecular FormulaC52H112N6O25
Molecular Weight1221.48 g/mol
Exact Mass1220.77
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
SMILESOCCN(CCO)CC(O)COCC(COCC(O)CN(CCO)CCO)(COCC(O)CN(CCO)CCO)COCC(COCC(O)CN(CCO)CCO)(COCC(O)CN(CCO)CCO)COCC(O)CN(CCO)CCO
InChIInChI=1S/C52H112N6O25/c59-13-1-53(2-14-60)25-45(71)31-77-37-51(38-78-32-46(72)26-54(3-15-61)4-16-62,39-79-33-47(73)27-55(5-17-63)6-18-64)43-83-44-52(40-80-34-48(74)28-56(7-19-65)8-20-66,41-81-35-49(75)29-57(9-21-67)10-22-68)42-82-36-50(76)30-58(11-23-69)12-24-70/h45-50,59-76H,1-44H2
InChIKeyQEBOLMHTMRXNSV-UHFFFAOYSA-N
XLogP-11.04
TPSA448.19 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds64
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.48
LogP ≤ 5-11.04
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Analyze 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol with MolForge

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Related Compounds

1-[bis(2-hydroxyethyl)amino]-3-[2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[3-[bis(2-hydroxyethyl)amino]propoxymethyl]-3-propoxypropoxy]propan-2-ol
CID 129270890
1-(2-amino-2-methylpropoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 88894374
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
CID 58436345
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
1-[bis(2-hydroxyethyl)amino]-3-(2-methylsulfanylethoxy)propan-2-ol
CID 156568864
ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate
CID 58436351
1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol
CID 88981124
1-ethoxy-3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propan-2-ol
CID 103864968
1-butoxy-3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propan-2-ol
CID 107483861
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol (CID 129270703) is 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol is OCCN(CCO)CC(O)COCC(COCC(O)CN(CCO)CCO)(COCC(O)CN(CCO)CCO)COCC(COCC(O)CN(CCO)CCO)(COCC(O)CN(CCO)CCO)COCC(O)CN(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?
The InChIKey is QEBOLMHTMRXNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H112N6O25/c59-13-1-53(2-14-60)25-45(71)31-77-37-51(38-78-32-46(72)26-54(3-15-61)4-16-62,39-79-33-47(73)27-55(5-17-63)6-18-64)43-83-44-52(40-80-34-48(74)28-56(7-19-65)8-20-66,41-81-35-49(75)29-57(9-21-67)10-22-68)42-82-36-50(76)30-58(11-23-69)12-24-70/h45-50,59-76H,1-44H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol has a molecular weight of 1221.48 g/mol, XLogP of -11.04, 64 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol is sourced from PubChem (CID 129270703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).