4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal

C54H111NO5 — CID 171814296

IUPAC4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal
SMILESCCCCCCCCCC(C)C=O.CCCCCCCCCCCCC(C=O)CCCCCCCCCC.COCCCCCCN(CCCCO)CCCCCCOC
InChIInChI=1S/C24H48O.C18H39NO3.C12H24O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2;1-21-17-11-5-3-7-13-19(15-9-10-16-20)14-8-4-6-12-18-22-2;1-3-4-5-6-7-8-9-10-12(2)11-13/h23-24H,3-22H2,1-2H3;20H,3-18H2,1-2H3;11-12H,3-10H2,1-2H3
InChIKeyMKFMJPNYYKFXIU-UHFFFAOYSA-N
MW854.48 g/mol
LogP16.08
Rot. Bonds48

About 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal

4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal (PubChem CID 171814296) has the molecular formula C54H111NO5 and a molecular weight of 854.48 g/mol. Its IUPAC name is 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal.

Molecular Properties

Compound Name4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal
PubChem CID171814296
Molecular FormulaC54H111NO5
Molecular Weight854.48 g/mol
Exact Mass853.85
IUPAC Name4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal
SMILESCCCCCCCCCC(C)C=O.CCCCCCCCCCCCC(C=O)CCCCCCCCCC.COCCCCCCN(CCCCO)CCCCCCOC
InChIInChI=1S/C24H48O.C18H39NO3.C12H24O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2;1-21-17-11-5-3-7-13-19(15-9-10-16-20)14-8-4-6-12-18-22-2;1-3-4-5-6-7-8-9-10-12(2)11-13/h23-24H,3-22H2,1-2H3;20H,3-18H2,1-2H3;11-12H,3-10H2,1-2H3
InChIKeyMKFMJPNYYKFXIU-UHFFFAOYSA-N
XLogP16.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.48
LogP ≤ 516.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal with MolForge

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Related Compounds

2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
CID 153333316
5-[hexyl(6-methoxyhexyl)amino]pentan-1-ol
CID 145304941
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol
CID 170743336
6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate
CID 167145022
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
9-hydroxy-2-methylnonanal
CID 140839746
15-hydroxy-2-methylpentadecanal
CID 140839749
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylundecanal
CID 86639480
2-methyldodecanal
CID 87784106
(2S)-6-hydroxy-2-methylhexanal
CID 129362666
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856

Frequently Asked Questions

What is the IUPAC name of 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal?
The IUPAC name of 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal (CID 171814296) is 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal.
What is the SMILES notation for 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal?
The canonical SMILES for 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal is CCCCCCCCCC(C)C=O.CCCCCCCCCCCCC(C=O)CCCCCCCCCC.COCCCCCCN(CCCCO)CCCCCCOC.
What is the InChIKey of 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal?
The InChIKey is MKFMJPNYYKFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O.C18H39NO3.C12H24O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2;1-21-17-11-5-3-7-13-19(15-9-10-16-20)14-8-4-6-12-18-22-2;1-3-4-5-6-7-8-9-10-12(2)11-13/h23-24H,3-22H2,1-2H3;20H,3-18H2,1-2H3;11-12H,3-10H2,1-2H3.
What are the key properties of 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal?
4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal has a molecular weight of 854.48 g/mol, XLogP of 16.08, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal is sourced from PubChem (CID 171814296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).