1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane

C116H240N18O33 — CID 161045266

IUPAC1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane
SMILESC(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.C/C(CC(C)C)=N\CCNCCO.CCC/C(C)=N/CCN(CCO)CC(O)COCC(COCC(O)CN(CCO)CC/N=C(\C)CC(C)C)(COCC(O)CN(CCO)CC/N=C(\C)CC(C)C)COCC(O)CN(CCO)CC/N=C(\C)CC(C)C.NCCN(CCO)CC(O)COCC(COCC(O)CN(CCN)CCO)(COCC(O)CN(CCN)CCO)COCC(O)CN(CCN)CCO
InChIInChI=1S/C56H114N8O12.C33H76N8O12.C17H28O8.C10H22N2O/c1-12-13-48(8)57-14-18-61(22-26-65)33-52(69)37-73-41-56(42-74-38-53(70)34-62(23-27-66)19-15-58-49(9)30-45(2)3,43-75-39-54(71)35-63(24-28-67)20-16-59-50(10)31-46(4)5)44-76-40-55(72)36-64(25-29-68)21-17-60-51(11)32-47(6)7;34-1-5-38(9-13-42)17-29(46)21-50-25-33(26-51-22-30(47)18-39(6-2-35)10-14-43,27-52-23-31(48)19-40(7-3-36)11-15-44)28-53-24-32(49)20-41(8-4-37)12-16-45;1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16;1-9(2)8-10(3)12-5-4-11-6-7-13/h45-47,52-55,65-72H,12-44H2,1-11H3;29-32,42-49H,1-28,34-37H2;13-16H,1-12H2;9,11,13H,4-8H2,1-3H3/b57-48+,58-49+,59-50+,60-51+;;;12-10+
InChIKeyUBKPOVDCAXIKPD-IWASGFRISA-N
MW2415.29 g/mol
LogP-4.35
Rot. Bonds115

About 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane

1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane (PubChem CID 161045266) has the molecular formula C116H240N18O33 and a molecular weight of 2415.29 g/mol. Its IUPAC name is 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane.

Molecular Properties

Compound Name1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane
PubChem CID161045266
Molecular FormulaC116H240N18O33
Molecular Weight2415.29 g/mol
Exact Mass2413.77
IUPAC Name1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane
SMILESC(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.C/C(CC(C)C)=N\CCNCCO.CCC/C(C)=N/CCN(CCO)CC(O)COCC(COCC(O)CN(CCO)CC/N=C(\C)CC(C)C)(COCC(O)CN(CCO)CC/N=C(\C)CC(C)C)COCC(O)CN(CCO)CC/N=C(\C)CC(C)C.NCCN(CCO)CC(O)COCC(COCC(O)CN(CCN)CCO)(COCC(O)CN(CCN)CCO)COCC(O)CN(CCN)CCO
InChIInChI=1S/C56H114N8O12.C33H76N8O12.C17H28O8.C10H22N2O/c1-12-13-48(8)57-14-18-61(22-26-65)33-52(69)37-73-41-56(42-74-38-53(70)34-62(23-27-66)19-15-58-49(9)30-45(2)3,43-75-39-54(71)35-63(24-28-67)20-16-59-50(10)31-46(4)5)44-76-40-55(72)36-64(25-29-68)21-17-60-51(11)32-47(6)7;34-1-5-38(9-13-42)17-29(46)21-50-25-33(26-51-22-30(47)18-39(6-2-35)10-14-43,27-52-23-31(48)19-40(7-3-36)11-15-44)28-53-24-32(49)20-41(8-4-37)12-16-45;1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16;1-9(2)8-10(3)12-5-4-11-6-7-13/h45-47,52-55,65-72H,12-44H2,1-11H3;29-32,42-49H,1-28,34-37H2;13-16H,1-12H2;9,11,13H,4-8H2,1-3H3/b57-48+,58-49+,59-50+,60-51+;;;12-10+
InChIKeyUBKPOVDCAXIKPD-IWASGFRISA-N
XLogP-4.35
TPSA708.62 Ų
H-Bond Donors22
H-Bond Acceptors51
Rotatable Bonds115
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002415.29
LogP ≤ 5-4.35
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?
The IUPAC name of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane (CID 161045266) is 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane.
What is the SMILES notation for 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?
The canonical SMILES for 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane is C(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.C/C(CC(C)C)=N\CCNCCO.CCC/C(C)=N/CCN(CCO)CC(O)COCC(COCC(O)CN(CCO)CC/N=C(\C)CC(C)C)(COCC(O)CN(CCO)CC/N=C(\C)CC(C)C)COCC(O)CN(CCO)CC/N=C(\C)CC(C)C.NCCN(CCO)CC(O)COCC(COCC(O)CN(CCN)CCO)(COCC(O)CN(CCN)CCO)COCC(O)CN(CCN)CCO.
What is the InChIKey of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?
The InChIKey is UBKPOVDCAXIKPD-IWASGFRISA-N. The full InChI is InChI=1S/C56H114N8O12.C33H76N8O12.C17H28O8.C10H22N2O/c1-12-13-48(8)57-14-18-61(22-26-65)33-52(69)37-73-41-56(42-74-38-53(70)34-62(23-27-66)19-15-58-49(9)30-45(2)3,43-75-39-54(71)35-63(24-28-67)20-16-59-50(10)31-46(4)5)44-76-40-55(72)36-64(25-29-68)21-17-60-51(11)32-47(6)7;34-1-5-38(9-13-42)17-29(46)21-50-25-33(26-51-22-30(47)18-39(6-2-35)10-14-43,27-52-23-31(48)19-40(7-3-36)11-15-44)28-53-24-32(49)20-41(8-4-37)12-16-45;1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16;1-9(2)8-10(3)12-5-4-11-6-7-13/h45-47,52-55,65-72H,12-44H2,1-11H3;29-32,42-49H,1-28,34-37H2;13-16H,1-12H2;9,11,13H,4-8H2,1-3H3/b57-48+,58-49+,59-50+,60-51+;;;12-10+.
What are the key properties of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?
1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane has a molecular weight of 2415.29 g/mol, XLogP of -4.35, 115 rotatable bonds, 22 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[3-[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[2-aminoethyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;1-[2-hydroxyethyl-[2-(pentan-2-ylideneamino)ethyl]amino]-3-[3-[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]-2,2-bis[[2-hydroxy-3-[2-hydroxyethyl-[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propoxy]methyl]propoxy]propan-2-ol;2-[2-(4-methylpentan-2-ylideneamino)ethylamino]ethanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane is sourced from PubChem (CID 161045266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).