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

C56H114N8O12 — CID 59029911

IUPAC1-[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
SMILESCCC/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
InChIInChI=1S/C56H114N8O12/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/h45-47,52-55,65-72H,12-44H2,1-11H3/b57-48+,58-49+,59-50+,60-51+
InChIKeyMTPRBTAZUVKDQY-NGRGIAPQSA-N
MW1091.57 g/mol
LogP2.44
Rot. Bonds52

About 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

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 (PubChem CID 59029911) has the molecular formula C56H114N8O12 and a molecular weight of 1091.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59029911
Molecular FormulaC56H114N8O12
Molecular Weight1091.57 g/mol
Exact Mass1090.86
IUPAC Name1-[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
SMILESCCC/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
InChIInChI=1S/C56H114N8O12/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/h45-47,52-55,65-72H,12-44H2,1-11H3/b57-48+,58-49+,59-50+,60-51+
InChIKeyMTPRBTAZUVKDQY-NGRGIAPQSA-N
XLogP2.44
TPSA261.16 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.57
LogP ≤ 52.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 59029911) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is MTPRBTAZUVKDQY-NGRGIAPQSA-N. The full InChI is InChI=1S/C56H114N8O12/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/h45-47,52-55,65-72H,12-44H2,1-11H3/b57-48+,58-49+,59-50+,60-51+.
What are the key properties of 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?
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 has a molecular weight of 1091.57 g/mol, XLogP of 2.44, 52 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59029911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).