N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate

C15H37N3O5S — CID 173048694

IUPACN-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate
SMILESC=C(C)C(=O)NCCCC.CN(C)C.CN(C)C.COS(=O)(=O)O
InChIInChI=1S/C8H15NO.2C3H9N.CH4O4S/c1-4-5-6-9-8(10)7(2)3;2*1-4(2)3;1-5-6(2,3)4/h2,4-6H2,1,3H3,(H,9,10);2*1-3H3;1H3,(H,2,3,4)
InChIKeyGSYLCNVEHSPXIU-UHFFFAOYSA-N
MW371.54 g/mol
LogP1.27
Rot. Bonds5

About N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate

N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate (PubChem CID 173048694) has the molecular formula C15H37N3O5S and a molecular weight of 371.54 g/mol. Its IUPAC name is N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate.

Molecular Properties

Compound NameN-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate
PubChem CID173048694
Molecular FormulaC15H37N3O5S
Molecular Weight371.54 g/mol
Exact Mass371.25
IUPAC NameN-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate
SMILESC=C(C)C(=O)NCCCC.CN(C)C.CN(C)C.COS(=O)(=O)O
InChIInChI=1S/C8H15NO.2C3H9N.CH4O4S/c1-4-5-6-9-8(10)7(2)3;2*1-4(2)3;1-5-6(2,3)4/h2,4-6H2,1,3H3,(H,9,10);2*1-3H3;1H3,(H,2,3,4)
InChIKeyGSYLCNVEHSPXIU-UHFFFAOYSA-N
XLogP1.27
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-icosyl-2-methylprop-2-enamide
CID 22336363
N-butyl-2-methylprop-2-enamide;2-methylbut-2-ene
CID 174789419
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
2-methyl-N-[6-(propylamino)hexyl]prop-2-enamide
CID 18464100
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
N-[2-[dodecyl(methyl)amino]ethyl]-2-methylprop-2-enamide
CID 88943735
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate?
The IUPAC name of N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate (CID 173048694) is N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate.
What is the SMILES notation for N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate?
The canonical SMILES for N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate is C=C(C)C(=O)NCCCC.CN(C)C.CN(C)C.COS(=O)(=O)O.
What is the InChIKey of N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate?
The InChIKey is GSYLCNVEHSPXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.2C3H9N.CH4O4S/c1-4-5-6-9-8(10)7(2)3;2*1-4(2)3;1-5-6(2,3)4/h2,4-6H2,1,3H3,(H,9,10);2*1-3H3;1H3,(H,2,3,4).
What are the key properties of N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate?
N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate has a molecular weight of 371.54 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate is sourced from PubChem (CID 173048694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).