1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol

C58H120N2O6 — CID 58527528

IUPAC1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCOCCOCCN(CC(O)CC)CC(O)C(C)CCCCCCCCCCCC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C58H120N2O6/c1-7-11-14-17-20-23-26-27-30-33-36-39-42-56(62)50-60(52-58(64)54(6)41-38-35-32-29-25-22-19-16-13-9-3)44-46-66-48-47-65-45-43-59(49-55(61)10-4)51-57(63)53(5)40-37-34-31-28-24-21-18-15-12-8-2/h53-58,61-64H,7-52H2,1-6H3
InChIKeyJAPFJBOSGASDCZ-UHFFFAOYSA-N
MW941.61 g/mol
LogP14.46
Rot. Bonds55

About 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol

1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol (PubChem CID 58527528) has the molecular formula C58H120N2O6 and a molecular weight of 941.61 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
PubChem CID58527528
Molecular FormulaC58H120N2O6
Molecular Weight941.61 g/mol
Exact Mass940.91
IUPAC Name1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCOCCOCCN(CC(O)CC)CC(O)C(C)CCCCCCCCCCCC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C58H120N2O6/c1-7-11-14-17-20-23-26-27-30-33-36-39-42-56(62)50-60(52-58(64)54(6)41-38-35-32-29-25-22-19-16-13-9-3)44-46-66-48-47-65-45-43-59(49-55(61)10-4)51-57(63)53(5)40-37-34-31-28-24-21-18-15-12-8-2/h53-58,61-64H,7-52H2,1-6H3
InChIKeyJAPFJBOSGASDCZ-UHFFFAOYSA-N
XLogP14.46
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.61
LogP ≤ 514.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,1'-[(2-Ethylhexyl)azanediyl]bis{3-[(2-ethylhexyl)oxy]propan-2-ol}
CID 71356549
2,2'-{({3-[(2-Ethylhexyl)oxy]pentyl}azanediyl)bis[(ethane-2,1-diyl)oxy]}di(ethan-1-ol)
CID 165340385
2-[2-[2-Hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium
CID 14877780
1-[Bis(2-hydroxyethyl)amino)-3-(12-methylhexadecyloxy)-2-propanol
CID 18980528
Ethyl-bis[3-[ethyl(dimethyl)azaniumyl]propyl]-[1-[1-(2-hydroxy-3-methylpentadecoxy)propan-2-yloxy]propan-2-yl]azanium
CID 21363032
2-Decan-5-yl-4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane
CID 21663843
2-Hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride
CID 23451655
2-Hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium
CID 23451656
Bis[5-hydroxy-4-(2-pentoxyethyl)nonadecyl]-dimethylazanium
CID 23451660
Ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium
CID 23451670
2,3-Dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium
CID 54197941
2,3-Bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium
CID 58051582

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
The IUPAC name of 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol (CID 58527528) is 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
The canonical SMILES for 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN(CCOCCOCCN(CC(O)CC)CC(O)C(C)CCCCCCCCCCCC)CC(O)C(C)CCCCCCCCCCCC.
What is the InChIKey of 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
The InChIKey is JAPFJBOSGASDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H120N2O6/c1-7-11-14-17-20-23-26-27-30-33-36-39-42-56(62)50-60(52-58(64)54(6)41-38-35-32-29-25-22-19-16-13-9-3)44-46-66-48-47-65-45-43-59(49-55(61)10-4)51-57(63)53(5)40-37-34-31-28-24-21-18-15-12-8-2/h53-58,61-64H,7-52H2,1-6H3.
What are the key properties of 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol has a molecular weight of 941.61 g/mol, XLogP of 14.46, 55 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol is sourced from PubChem (CID 58527528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).