1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol

C41H85NO3 — CID 18520980

IUPAC1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCOC(CN(C)C(C)O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H85NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41(39-42(4)40(3)43)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40-41,43H,5-39H2,1-4H3
InChIKeyHMGCKGZWJCSQBC-UHFFFAOYSA-N
MW640.14 g/mol
LogP13.14
Rot. Bonds39

About 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol

1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol (PubChem CID 18520980) has the molecular formula C41H85NO3 and a molecular weight of 640.14 g/mol. Its IUPAC name is 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol.

Molecular Properties

Compound Name1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol
PubChem CID18520980
Molecular FormulaC41H85NO3
Molecular Weight640.14 g/mol
Exact Mass639.65
IUPAC Name1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCOC(CN(C)C(C)O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H85NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41(39-42(4)40(3)43)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40-41,43H,5-39H2,1-4H3
InChIKeyHMGCKGZWJCSQBC-UHFFFAOYSA-N
XLogP13.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 513.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-heptacontoxyethanol
CID 169098461
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
1-(dimethylamino)-1-octadecoxypropan-2-ol
CID 87463227
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-pentoxyethanol
CID 19598527
icosoxymethanediol
CID 175975847
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-(1-hexoxyethoxy)ethanol
CID 22559456
1-(1-hexadecoxypropoxy)propan-1-ol
CID 21317072
3-methylbutan-2-yloxy(tridecoxy)methanol
CID 172566748
1-[bis(2-hexadecoxy-1-octadecoxyethyl)amino]ethanol
CID 87285126
1-(1-propoxypropoxy)hexane
CID 89482622

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol?
The IUPAC name of 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol (CID 18520980) is 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol.
What is the SMILES notation for 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol?
The canonical SMILES for 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol is CCCCCCCCCCCCCCCCCCOC(CN(C)C(C)O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol?
The InChIKey is HMGCKGZWJCSQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41(39-42(4)40(3)43)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40-41,43H,5-39H2,1-4H3.
What are the key properties of 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol?
1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol has a molecular weight of 640.14 g/mol, XLogP of 13.14, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dioctadecoxyethyl(methyl)amino]ethanol is sourced from PubChem (CID 18520980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).