1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane

C64H146N20O16 — CID 161391571

About 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane

1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane (PubChem CID 161391571) has the molecular formula C64H146N20O16 and a molecular weight of 1452.00 g/mol. Its IUPAC name is 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane
• PubChem CID: 161391571
• Molecular Formula: C64H146N20O16
• Molecular Weight: 1452.00 g/mol
• Exact Mass: 1451.12
• IUPAC Name: 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane
• SMILES: C(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.NCCN(CCN)CCN.NCCN(CCN)CCNCC(O)COCC(COCC(O)CNCCN(CCN)CCN)(COCC(O)CNCCN(CCN)CCN)COCC(O)CNCCN(CCN)CCN
• InChI: InChI=1S/C41H100N16O8.C17H28O8.C6H18N4/c42-1-13-54(14-2-43)21-9-50-25-37(58)29-62-33-41(34-63-30-38(59)26-51-10-22-55(15-3-44)16-4-45,35-64-31-39(60)27-52-11-23-56(17-5-46)18-6-47)36-65-32-40(61)28-53-12-24-57(19-7-48)20-8-49;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;7-1-4-10(5-2-8)6-3-9/h37-40,50-53,58-61H,1-36,42-49H2;13-16H,1-12H2;1-9H2
• InChIKey: VTBBVVKMJPBSGM-UHFFFAOYSA-N
• XLogP: -11.48
• TPSA: 555.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 36
• Rotatable Bonds: 74
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.00
LogP ≤ 5	-11.48
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?

The IUPAC name of 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane (CID 161391571) is 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane.

What is the SMILES notation for 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?

The canonical SMILES for 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane is C(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.NCCN(CCN)CCN.NCCN(CCN)CCNCC(O)COCC(COCC(O)CNCCN(CCN)CCN)(COCC(O)CNCCN(CCN)CCN)COCC(O)CNCCN(CCN)CCN.

What is the InChIKey of 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?

The InChIKey is VTBBVVKMJPBSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H100N16O8.C17H28O8.C6H18N4/c42-1-13-54(14-2-43)21-9-50-25-37(58)29-62-33-41(34-63-30-38(59)26-51-10-22-55(15-3-44)16-4-45,35-64-31-39(60)27-52-11-23-56(17-5-46)18-6-47)36-65-32-40(61)28-53-12-24-57(19-7-48)20-8-49;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;7-1-4-10(5-2-8)6-3-9/h37-40,50-53,58-61H,1-36,42-49H2;13-16H,1-12H2;1-9H2.

What are the key properties of 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane?

1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane has a molecular weight of 1452.00 g/mol, XLogP of -11.48, 74 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane is sourced from PubChem (CID 161391571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).