hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)

C31H62N2O11 — CID 142467694

IUPAChex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)
SMILESC.C#CCCCC=O.CNCCOCCOCCOCCOCCC=O.CNCCOCCOCCOCCOCCC=O
InChIInChI=1S/2C12H25NO5.C6H8O.CH4/c2*1-13-3-6-16-8-10-18-12-11-17-9-7-15-5-2-4-14;1-2-3-4-5-6-7;/h2*4,13H,2-3,5-12H2,1H3;1,6H,3-5H2;1H4
InChIKeyOFLLANQCWPKHGJ-UHFFFAOYSA-N
MW638.84 g/mol
LogP1.35
Rot. Bonds33

About hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)

hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal) (PubChem CID 142467694) has the molecular formula C31H62N2O11 and a molecular weight of 638.84 g/mol. Its IUPAC name is hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal).

Molecular Properties

Compound Namehex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)
PubChem CID142467694
Molecular FormulaC31H62N2O11
Molecular Weight638.84 g/mol
Exact Mass638.44
IUPAC Namehex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)
SMILESC.C#CCCCC=O.CNCCOCCOCCOCCOCCC=O.CNCCOCCOCCOCCOCCC=O
InChIInChI=1S/2C12H25NO5.C6H8O.CH4/c2*1-13-3-6-16-8-10-18-12-11-17-9-7-15-5-2-4-14;1-2-3-4-5-6-7;/h2*4,13H,2-3,5-12H2,1H3;1,6H,3-5H2;1H4
InChIKeyOFLLANQCWPKHGJ-UHFFFAOYSA-N
XLogP1.35
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 145435331
4-but-3-ynoxybutanal
CID 155251130
N-methyl-2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 146243407
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 129055846
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
N-[3-[2-(methylamino)ethoxy]propyl]formamide
CID 171561109
3-(methylamino)-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]propanamide
CID 177357974
ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
CID 158890200
N-methylpent-4-yn-1-amine;hydrochloride
CID 119099161
ethane;N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;2-methylpropane
CID 155582612
methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate
CID 177307402
N-methyl-N'-pent-4-ynylpropane-1,3-diamine
CID 59962672

Frequently Asked Questions

What is the IUPAC name of hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)?
The IUPAC name of hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal) (CID 142467694) is hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal).
What is the SMILES notation for hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)?
The canonical SMILES for hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal) is C.C#CCCCC=O.CNCCOCCOCCOCCOCCC=O.CNCCOCCOCCOCCOCCC=O.
What is the InChIKey of hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)?
The InChIKey is OFLLANQCWPKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H25NO5.C6H8O.CH4/c2*1-13-3-6-16-8-10-18-12-11-17-9-7-15-5-2-4-14;1-2-3-4-5-6-7;/h2*4,13H,2-3,5-12H2,1H3;1,6H,3-5H2;1H4.
What are the key properties of hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)?
hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal) has a molecular weight of 638.84 g/mol, XLogP of 1.35, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal) is sourced from PubChem (CID 142467694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).