4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)

C110H144ClN6O28VY-2 — CID 157298975

IUPAC4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)
SMILESCC(O)COc1ccc(N(CC2CO2)CC2CO2)cc1.C[N+](CC1CO1)(CC1CO1)c1ccc(OCC(O)COc2cc[c-]cc2)cc1.OC(COc1cc[c-]cc1)COc1ccc(N(CC2CO2)CC2CO2)cc1.OC(COc1ccc(N(CC(O)CCOc2ccc(N(CC3CO3)CC3CO3)cc2)CC2CO2)cc1)COc1ccc(N(CC2CO2)CC2CO2)cc1.[CH2-]C(O)CCl.[CH2-]C1CO1.[CH2-]C1CO1.[CH2-]C1CO1.[V].[Y+3]
InChIInChI=1S/C40H51N3O10.C22H27NO5.C21H24NO5.C15H21NO4.C3H6ClO.3C3H5O.V.Y/c44-31(13-14-46-33-7-1-29(2-8-33)42(17-37-24-50-37)18-38-25-51-38)15-41(16-36-23-49-36)28-3-9-34(10-4-28)47-21-32(45)22-48-35-11-5-30(6-12-35)43(19-39-26-52-39)20-40-27-53-40;1-23(11-21-15-27-21,12-22-16-28-22)17-7-9-20(10-8-17)26-14-18(24)13-25-19-5-3-2-4-6-19;23-17(12-24-18-4-2-1-3-5-18)13-25-19-8-6-16(7-9-19)22(10-20-14-26-20)11-21-15-27-21;1-11(17)8-18-13-4-2-12(3-5-13)16(6-14-9-19-14)7-15-10-20-15;1-3(5)2-4;3*1-3-2-4-3;;/h1-12,31-32,36-40,44-45H,13-27H2;3-10,18,21-22,24H,11-16H2,1H3;2-9,17,20-21,23H,10-15H2;2-5,11,14-15,17H,6-10H2,1H3;3,5H,1-2H2;3*3H,1-2H2;;/q;;-1;;4*-1;;+3
InChIKeyXGGSGOPYJJUOMX-UHFFFAOYSA-N
MW2173.68 g/mol
LogP8.82
Rot. Bonds56

About 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)

4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+) (PubChem CID 157298975) has the molecular formula C110H144ClN6O28VY-2 and a molecular weight of 2173.68 g/mol. Its IUPAC name is 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+).

Molecular Properties

Compound Name4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)
PubChem CID157298975
Molecular FormulaC110H144ClN6O28VY-2
Molecular Weight2173.68 g/mol
Exact Mass2171.82
IUPAC Name4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)
SMILESCC(O)COc1ccc(N(CC2CO2)CC2CO2)cc1.C[N+](CC1CO1)(CC1CO1)c1ccc(OCC(O)COc2cc[c-]cc2)cc1.OC(COc1cc[c-]cc1)COc1ccc(N(CC2CO2)CC2CO2)cc1.OC(COc1ccc(N(CC(O)CCOc2ccc(N(CC3CO3)CC3CO3)cc2)CC2CO2)cc1)COc1ccc(N(CC2CO2)CC2CO2)cc1.[CH2-]C(O)CCl.[CH2-]C1CO1.[CH2-]C1CO1.[CH2-]C1CO1.[V].[Y+3]
InChIInChI=1S/C40H51N3O10.C22H27NO5.C21H24NO5.C15H21NO4.C3H6ClO.3C3H5O.V.Y/c44-31(13-14-46-33-7-1-29(2-8-33)42(17-37-24-50-37)18-38-25-51-38)15-41(16-36-23-49-36)28-3-9-34(10-4-28)47-21-32(45)22-48-35-11-5-30(6-12-35)43(19-39-26-52-39)20-40-27-53-40;1-23(11-21-15-27-21,12-22-16-28-22)17-7-9-20(10-8-17)26-14-18(24)13-25-19-5-3-2-4-6-19;23-17(12-24-18-4-2-1-3-5-18)13-25-19-8-6-16(7-9-19)22(10-20-14-26-20)11-21-15-27-21;1-11(17)8-18-13-4-2-12(3-5-13)16(6-14-9-19-14)7-15-10-20-15;1-3(5)2-4;3*1-3-2-4-3;;/h1-12,31-32,36-40,44-45H,13-27H2;3-10,18,21-22,24H,11-16H2,1H3;2-9,17,20-21,23H,10-15H2;2-5,11,14-15,17H,6-10H2,1H3;3,5H,1-2H2;3*3H,1-2H2;;/q;;-1;;4*-1;;+3
InChIKeyXGGSGOPYJJUOMX-UHFFFAOYSA-N
XLogP8.82
TPSA386.84 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds56
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.68
LogP ≤ 58.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol
CID 139316470
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
CID 118345099
1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 126552700
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1-(N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylanilino)-3-piperazin-1-ylpropan-2-ol;4-methyl-N,N-bis(oxiran-2-ylmethyl)aniline;piperazine
CID 157321079
bis[4-(2-hydroxypropoxy)phenyl]-dimethylazanium;methane
CID 161004546
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)?
The IUPAC name of 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+) (CID 157298975) is 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+).
What is the SMILES notation for 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)?
The canonical SMILES for 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+) is CC(O)COc1ccc(N(CC2CO2)CC2CO2)cc1.C[N+](CC1CO1)(CC1CO1)c1ccc(OCC(O)COc2cc[c-]cc2)cc1.OC(COc1cc[c-]cc1)COc1ccc(N(CC2CO2)CC2CO2)cc1.OC(COc1ccc(N(CC(O)CCOc2ccc(N(CC3CO3)CC3CO3)cc2)CC2CO2)cc1)COc1ccc(N(CC2CO2)CC2CO2)cc1.[CH2-]C(O)CCl.[CH2-]C1CO1.[CH2-]C1CO1.[CH2-]C1CO1.[V].[Y+3].
What is the InChIKey of 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)?
The InChIKey is XGGSGOPYJJUOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O10.C22H27NO5.C21H24NO5.C15H21NO4.C3H6ClO.3C3H5O.V.Y/c44-31(13-14-46-33-7-1-29(2-8-33)42(17-37-24-50-37)18-38-25-51-38)15-41(16-36-23-49-36)28-3-9-34(10-4-28)47-21-32(45)22-48-35-11-5-30(6-12-35)43(19-39-26-52-39)20-40-27-53-40;1-23(11-21-15-27-21,12-22-16-28-22)17-7-9-20(10-8-17)26-14-18(24)13-25-19-5-3-2-4-6-19;23-17(12-24-18-4-2-1-3-5-18)13-25-19-8-6-16(7-9-19)22(10-20-14-26-20)11-21-15-27-21;1-11(17)8-18-13-4-2-12(3-5-13)16(6-14-9-19-14)7-15-10-20-15;1-3(5)2-4;3*1-3-2-4-3;;/h1-12,31-32,36-40,44-45H,13-27H2;3-10,18,21-22,24H,11-16H2,1H3;2-9,17,20-21,23H,10-15H2;2-5,11,14-15,17H,6-10H2,1H3;3,5H,1-2H2;3*3H,1-2H2;;/q;;-1;;4*-1;;+3.
What are the key properties of 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+)?
4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+) has a molecular weight of 2173.68 g/mol, XLogP of 8.82, 56 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-1-[4-[3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-2-hydroxypropoxy]-N-(oxiran-2-ylmethyl)anilino]butan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-(phenoxy)propan-2-ol;1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]propan-2-ol;1-chloropropan-2-ol;[4-[2-hydroxy-3-(phenoxy)propoxy]phenyl]-methyl-bis(oxiran-2-ylmethyl)azanium;tris(2-methanidyloxirane);vanadium;yttrium(3+) is sourced from PubChem (CID 157298975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).