1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol

C48H101N3O10 — CID 58399680

IUPAC1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol
SMILESCCCCCCCCNCC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CNCCCCCCCC
InChIInChI=1S/C48H101N3O10/c1-8-11-14-17-20-23-26-49-29-45(52)37-56-33-41(4)59-36-44(7)61-40-48(55)32-51(28-25-22-19-16-13-10-3)31-47(54)38-57-34-42(5)58-35-43(6)60-39-46(53)30-50-27-24-21-18-15-12-9-2/h41-50,52-55H,8-40H2,1-7H3
InChIKeyDSVAFSWCSUTGSI-UHFFFAOYSA-N
MW880.35 g/mol
LogP6.65
Rot. Bonds49

About 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol

1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol (PubChem CID 58399680) has the molecular formula C48H101N3O10 and a molecular weight of 880.35 g/mol. Its IUPAC name is 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol
PubChem CID58399680
Molecular FormulaC48H101N3O10
Molecular Weight880.35 g/mol
Exact Mass879.75
IUPAC Name1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol
SMILESCCCCCCCCNCC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CNCCCCCCCC
InChIInChI=1S/C48H101N3O10/c1-8-11-14-17-20-23-26-49-29-45(52)37-56-33-41(4)59-36-44(7)61-40-48(55)32-51(28-25-22-19-16-13-10-3)31-47(54)38-57-34-42(5)58-35-43(6)60-39-46(53)30-50-27-24-21-18-15-12-9-2/h41-50,52-55H,8-40H2,1-7H3
InChIKeyDSVAFSWCSUTGSI-UHFFFAOYSA-N
XLogP6.65
TPSA163.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.35
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol?
The IUPAC name of 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol (CID 58399680) is 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol?
The canonical SMILES for 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol is CCCCCCCCNCC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CNCCCCCCCC.
What is the InChIKey of 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol?
The InChIKey is DSVAFSWCSUTGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H101N3O10/c1-8-11-14-17-20-23-26-49-29-45(52)37-56-33-41(4)59-36-44(7)61-40-48(55)32-51(28-25-22-19-16-13-10-3)31-47(54)38-57-34-42(5)58-35-43(6)60-39-46(53)30-50-27-24-21-18-15-12-9-2/h41-50,52-55H,8-40H2,1-7H3.
What are the key properties of 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol?
1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol has a molecular weight of 880.35 g/mol, XLogP of 6.65, 49 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-hydroxy-3-[[2-hydroxy-3-[2-[2-[2-hydroxy-3-(octylamino)propoxy]propoxy]propoxy]propyl]-octylamino]propoxy]propoxy]propoxy]-3-(octylamino)propan-2-ol is sourced from PubChem (CID 58399680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).