1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol

C74H151NO5 — CID 87285126

IUPAC1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCC)N(C(C)O)C(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H151NO5/c1-6-10-14-18-22-26-30-34-38-40-44-48-52-56-60-64-68-79-73(70-77-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-3)75(72(5)76)74(71-78-67-63-59-55-51-47-43-37-33-29-25-21-17-13-9-4)80-69-65-61-57-53-49-45-41-39-35-31-27-23-19-15-11-7-2/h72-74,76H,6-71H2,1-5H3
InChIKeyCXWJTBABTICBCA-UHFFFAOYSA-N
MW1135.02 g/mol
LogP24.83
Rot. Bonds73

About 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol

1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol (PubChem CID 87285126) has the molecular formula C74H151NO5 and a molecular weight of 1135.02 g/mol. Its IUPAC name is 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol.

Molecular Properties

Compound Name1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol
PubChem CID87285126
Molecular FormulaC74H151NO5
Molecular Weight1135.02 g/mol
Exact Mass1134.16
IUPAC Name1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCC)N(C(C)O)C(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H151NO5/c1-6-10-14-18-22-26-30-34-38-40-44-48-52-56-60-64-68-79-73(70-77-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-3)75(72(5)76)74(71-78-67-63-59-55-51-47-43-37-33-29-25-21-17-13-9-4)80-69-65-61-57-53-49-45-41-39-35-31-27-23-19-15-11-7-2/h72-74,76H,6-71H2,1-5H3
InChIKeyCXWJTBABTICBCA-UHFFFAOYSA-N
XLogP24.83
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds73
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.02
LogP ≤ 524.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
1-(2-hexoxypropoxy)hexane
CID 71353992
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
1-heptacontoxyethanol
CID 169098461
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol?
The IUPAC name of 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol (CID 87285126) is 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol.
What is the SMILES notation for 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol?
The canonical SMILES for 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol is CCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCC)N(C(C)O)C(COCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol?
The InChIKey is CXWJTBABTICBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H151NO5/c1-6-10-14-18-22-26-30-34-38-40-44-48-52-56-60-64-68-79-73(70-77-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-3)75(72(5)76)74(71-78-67-63-59-55-51-47-43-37-33-29-25-21-17-13-9-4)80-69-65-61-57-53-49-45-41-39-35-31-27-23-19-15-11-7-2/h72-74,76H,6-71H2,1-5H3.
What are the key properties of 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol?
1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol has a molecular weight of 1135.02 g/mol, XLogP of 24.83, 73 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol is sourced from PubChem (CID 87285126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).