methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide

C28H57N3O12 — CID 171536039

IUPACmethanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide
SMILESCN(CC=O)C(=O)/C=C\C=O.CNC.CO.COCCOCCOCCNCCOCCOCCOCCOCCC=O
InChIInChI=1S/C18H37NO8.C7H9NO3.C2H7N.CH4O/c1-21-9-10-25-15-12-23-7-3-19-4-8-24-13-16-27-18-17-26-14-11-22-6-2-5-20;1-8(4-6-10)7(11)3-2-5-9;1-3-2;1-2/h5,19H,2-4,6-18H2,1H3;2-3,5-6H,4H2,1H3;3H,1-2H3;2H,1H3/b;3-2-;;
InChIKeyNANPQZKAAYXWCJ-IHFQCQFOSA-N
MW627.77 g/mol
LogP-1.25
Rot. Bonds28

About methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide

methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide (PubChem CID 171536039) has the molecular formula C28H57N3O12 and a molecular weight of 627.77 g/mol. Its IUPAC name is methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide.

Molecular Properties

Compound Namemethanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide
PubChem CID171536039
Molecular FormulaC28H57N3O12
Molecular Weight627.77 g/mol
Exact Mass627.39
IUPAC Namemethanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide
SMILESCN(CC=O)C(=O)/C=C\C=O.CNC.CO.COCCOCCOCCNCCOCCOCCOCCOCCC=O
InChIInChI=1S/C18H37NO8.C7H9NO3.C2H7N.CH4O/c1-21-9-10-25-15-12-23-7-3-19-4-8-24-13-16-27-18-17-26-14-11-22-6-2-5-20;1-8(4-6-10)7(11)3-2-5-9;1-3-2;1-2/h5,19H,2-4,6-18H2,1H3;2-3,5-6H,4H2,1H3;3H,1-2H3;2H,1H3/b;3-2-;;
InChIKeyNANPQZKAAYXWCJ-IHFQCQFOSA-N
XLogP-1.25
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methanol;2-[2-(2-methoxyethoxy)ethylamino]acetaldehyde
CID 143805512
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
hexane;(Z)-N-methyl-4-oxo-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]but-2-enamide
CID 143366489
2-methoxy-N-[2-[2-[2-[2-[2-(2-methoxyethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamine
CID 102574909
bis(1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane);2-methoxy-N-(2-methoxyethyl)ethanamine
CID 87204076
3-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]propanal
CID 123354844
N-(2-chloroethyl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104567151
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 162740366
N-[2-(3-oxopropoxy)ethyl]acetamide
CID 158723077
(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
CID 138457788
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-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propan-1-amine
CID 104561644

Frequently Asked Questions

What is the IUPAC name of methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide?
The IUPAC name of methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide (CID 171536039) is methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide.
What is the SMILES notation for methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide?
The canonical SMILES for methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide is CN(CC=O)C(=O)/C=C\C=O.CNC.CO.COCCOCCOCCNCCOCCOCCOCCOCCC=O.
What is the InChIKey of methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide?
The InChIKey is NANPQZKAAYXWCJ-IHFQCQFOSA-N. The full InChI is InChI=1S/C18H37NO8.C7H9NO3.C2H7N.CH4O/c1-21-9-10-25-15-12-23-7-3-19-4-8-24-13-16-27-18-17-26-14-11-22-6-2-5-20;1-8(4-6-10)7(11)3-2-5-9;1-3-2;1-2/h5,19H,2-4,6-18H2,1H3;2-3,5-6H,4H2,1H3;3H,1-2H3;2H,1H3/b;3-2-;;.
What are the key properties of methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide?
methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide has a molecular weight of 627.77 g/mol, XLogP of -1.25, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanal;N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(2-oxoethyl)but-2-enamide is sourced from PubChem (CID 171536039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).