2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)

C78H148N20O28 — CID 158777290

IUPAC2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)
SMILESCOCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.COCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC2CO2)c(=O)n(CCCCCCNC(=O)OCC2CO2)c1=O.NCCOC(OCCN)(OCCN)OCCN.NCCOC(OCCN)(OCCN)OCCN
InChIInChI=1S/C33H56N6O12.C27H44N6O8.2C9H24N4O4/c1-46-20-21-47-28(40)34-14-8-2-5-11-17-37-31(43)38(18-12-6-3-9-15-35-29(41)50-24-26-22-48-26)33(45)39(32(37)44)19-13-7-4-10-16-36-30(42)51-25-27-23-49-27;1-40-20-21-41-24(36)30-16-10-4-7-13-19-33-26(38)31(17-11-5-2-8-14-28-22-34)25(37)32(27(33)39)18-12-6-3-9-15-29-23-35;2*10-1-5-14-9(15-6-2-11,16-7-3-12)17-8-4-13/h26-27H,2-25H2,1H3,(H,34,40)(H,35,41)(H,36,42);2-21H2,1H3,(H,30,36);2*1-8,10-13H2
InChIKeyIQPWTZQJNNTGGV-UHFFFAOYSA-N
MW1814.15 g/mol
LogP-1.63
Rot. Bonds76

About 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)

2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine) (PubChem CID 158777290) has the molecular formula C78H148N20O28 and a molecular weight of 1814.15 g/mol. Its IUPAC name is 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine).

Molecular Properties

Compound Name2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)
PubChem CID158777290
Molecular FormulaC78H148N20O28
Molecular Weight1814.15 g/mol
Exact Mass1813.08
IUPAC Name2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)
SMILESCOCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.COCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC2CO2)c(=O)n(CCCCCCNC(=O)OCC2CO2)c1=O.NCCOC(OCCN)(OCCN)OCCN.NCCOC(OCCN)(OCCN)OCCN
InChIInChI=1S/C33H56N6O12.C27H44N6O8.2C9H24N4O4/c1-46-20-21-47-28(40)34-14-8-2-5-11-17-37-31(43)38(18-12-6-3-9-15-35-29(41)50-24-26-22-48-26)33(45)39(32(37)44)19-13-7-4-10-16-36-30(42)51-25-27-23-49-27;1-40-20-21-41-24(36)30-16-10-4-7-13-19-33-26(38)31(17-11-5-2-8-14-28-22-34)25(37)32(27(33)39)18-12-6-3-9-15-29-23-35;2*10-1-5-14-9(15-6-2-11,16-7-3-12)17-8-4-13/h26-27H,2-25H2,1H3,(H,34,40)(H,35,41)(H,36,42);2-21H2,1H3,(H,30,36);2*1-8,10-13H2
InChIKeyIQPWTZQJNNTGGV-UHFFFAOYSA-N
XLogP-1.63
TPSA669.70 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds76
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.15
LogP ≤ 5-1.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)?
The IUPAC name of 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine) (CID 158777290) is 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine).
What is the SMILES notation for 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)?
The canonical SMILES for 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine) is COCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.COCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC2CO2)c(=O)n(CCCCCCNC(=O)OCC2CO2)c1=O.NCCOC(OCCN)(OCCN)OCCN.NCCOC(OCCN)(OCCN)OCCN.
What is the InChIKey of 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)?
The InChIKey is IQPWTZQJNNTGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N6O12.C27H44N6O8.2C9H24N4O4/c1-46-20-21-47-28(40)34-14-8-2-5-11-17-37-31(43)38(18-12-6-3-9-15-35-29(41)50-24-26-22-48-26)33(45)39(32(37)44)19-13-7-4-10-16-36-30(42)51-25-27-23-49-27;1-40-20-21-41-24(36)30-16-10-4-7-13-19-33-26(38)31(17-11-5-2-8-14-28-22-34)25(37)32(27(33)39)18-12-6-3-9-15-29-23-35;2*10-1-5-14-9(15-6-2-11,16-7-3-12)17-8-4-13/h26-27H,2-25H2,1H3,(H,34,40)(H,35,41)(H,36,42);2-21H2,1H3,(H,30,36);2*1-8,10-13H2.
What are the key properties of 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine)?
2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine) has a molecular weight of 1814.15 g/mol, XLogP of -1.63, 76 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;2-methoxyethyl N-[6-[3,5-bis[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate;bis(2-[tris(2-aminoethoxy)methoxy]ethanamine) is sourced from PubChem (CID 158777290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).