N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate

C14H30N2O5S — CID 138397380

IUPACN-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate
SMILESC=CC(=O)NC(C)N(CCCC)CCCC.COS(=O)(=O)O
InChIInChI=1S/C13H26N2O.CH4O4S/c1-5-8-10-15(11-9-6-2)12(4)14-13(16)7-3;1-5-6(2,3)4/h7,12H,3,5-6,8-11H2,1-2,4H3,(H,14,16);1H3,(H,2,3,4)
InChIKeyYIHRUIMUQAFGEI-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.97
Rot. Bonds10

About N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate

N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate (PubChem CID 138397380) has the molecular formula C14H30N2O5S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate
PubChem CID138397380
Molecular FormulaC14H30N2O5S
Molecular Weight338.47 g/mol
Exact Mass338.19
IUPAC NameN-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate
SMILESC=CC(=O)NC(C)N(CCCC)CCCC.COS(=O)(=O)O
InChIInChI=1S/C13H26N2O.CH4O4S/c1-5-8-10-15(11-9-6-2)12(4)14-13(16)7-3;1-5-6(2,3)4/h7,12H,3,5-6,8-11H2,1-2,4H3,(H,14,16);1H3,(H,2,3,4)
InChIKeyYIHRUIMUQAFGEI-UHFFFAOYSA-N
XLogP1.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
CID 173013428
N-[(dibutylamino)-phenylmethyl]prop-2-enamide
CID 91423173
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
N-tridecan-5-ylprop-2-enamide
CID 141277245
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
CID 175477829
N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide
CID 175049953
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243

Frequently Asked Questions

What is the IUPAC name of N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate?
The IUPAC name of N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate (CID 138397380) is N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate.
What is the SMILES notation for N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate?
The canonical SMILES for N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate is C=CC(=O)NC(C)N(CCCC)CCCC.COS(=O)(=O)O.
What is the InChIKey of N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate?
The InChIKey is YIHRUIMUQAFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O.CH4O4S/c1-5-8-10-15(11-9-6-2)12(4)14-13(16)7-3;1-5-6(2,3)4/h7,12H,3,5-6,8-11H2,1-2,4H3,(H,14,16);1H3,(H,2,3,4).
What are the key properties of N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate?
N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate has a molecular weight of 338.47 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dibutylamino)ethyl]prop-2-enamide;methyl hydrogen sulfate is sourced from PubChem (CID 138397380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).