N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol

C41H87NO3 — CID 172690402

IUPACN,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C35H72O3.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7(5-2)6-3/h35-36H,3-34H2,1-2H3;4-6H2,1-3H3
InChIKeyBPFIHHTZKLGPET-UHFFFAOYSA-N
MW642.15 g/mol
LogP12.69
Rot. Bonds37

About N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol

N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol (PubChem CID 172690402) has the molecular formula C41H87NO3 and a molecular weight of 642.15 g/mol. Its IUPAC name is N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol.

Molecular Properties

Compound NameN,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
PubChem CID172690402
Molecular FormulaC41H87NO3
Molecular Weight642.15 g/mol
Exact Mass641.67
IUPAC NameN,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C35H72O3.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7(5-2)6-3/h35-36H,3-34H2,1-2H3;4-6H2,1-3H3
InChIKeyBPFIHHTZKLGPET-UHFFFAOYSA-N
XLogP12.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
2-hexadecoxypropane-1,3-diol
CID 12924931
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol?
The IUPAC name of N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol (CID 172690402) is N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol.
What is the SMILES notation for N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol?
The canonical SMILES for N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol is CCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCC.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol?
The InChIKey is BPFIHHTZKLGPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O3.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-34-35(33-36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7(5-2)6-3/h35-36H,3-34H2,1-2H3;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol?
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol has a molecular weight of 642.15 g/mol, XLogP of 12.69, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol is sourced from PubChem (CID 172690402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).