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

C48H103N5O21 — CID 129270890

IUPAC1-[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
SMILESCCCOCC(COCCCN(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/C48H103N5O21/c1-2-25-68-35-47(36-69-26-3-4-49(5-15-54)6-16-55,37-70-31-43(64)27-50(7-17-56)8-18-57)41-74-42-48(38-71-32-44(65)28-51(9-19-58)10-20-59,39-72-33-45(66)29-52(11-21-60)12-22-61)40-73-34-46(67)30-53(13-23-62)14-24-63/h43-46,54-67H,2-42H2,1H3
InChIKeyKRQSWDRLCAPJKO-UHFFFAOYSA-N
MW1086.37 g/mol
LogP-7.25
Rot. Bonds58

About 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

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 (PubChem CID 129270890) has the molecular formula C48H103N5O21 and a molecular weight of 1086.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID129270890
Molecular FormulaC48H103N5O21
Molecular Weight1086.37 g/mol
Exact Mass1085.71
IUPAC Name1-[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
SMILESCCCOCC(COCCCN(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/C48H103N5O21/c1-2-25-68-35-47(36-69-26-3-4-49(5-15-54)6-16-55,37-70-31-43(64)27-50(7-17-56)8-18-57)41-74-42-48(38-71-32-44(65)28-51(9-19-58)10-20-59,39-72-33-45(66)29-52(11-21-60)12-22-61)40-73-34-46(67)30-53(13-23-62)14-24-63/h43-46,54-67H,2-42H2,1H3
InChIKeyKRQSWDRLCAPJKO-UHFFFAOYSA-N
XLogP-7.25
TPSA364.03 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.37
LogP ≤ 5-7.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
1-(2-amino-2-methylpropoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 88894374
1-butoxy-3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propan-2-ol
CID 107483861
2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol
CID 88981124
2-[3-octadecoxypropyl(propyl)amino]ethanol
CID 157484985
1-[bis(2-hydroxyethyl)amino]-3-(2-methylsulfanylethoxy)propan-2-ol
CID 156568864
2-[2-butoxyethyl(butyl)amino]ethanol
CID 62016788
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOCC(COCCCN(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-[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?
The InChIKey is KRQSWDRLCAPJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H103N5O21/c1-2-25-68-35-47(36-69-26-3-4-49(5-15-54)6-16-55,37-70-31-43(64)27-50(7-17-56)8-18-57)41-74-42-48(38-71-32-44(65)28-51(9-19-58)10-20-59,39-72-33-45(66)29-52(11-21-60)12-22-61)40-73-34-46(67)30-53(13-23-62)14-24-63/h43-46,54-67H,2-42H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1086.37 g/mol, XLogP of -7.25, 58 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129270890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).