N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid

C19H40N2O4S — CID 174880311

IUPACN-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(C)CCN(CCCC)CCCC.CCCS(=O)(=O)O
InChIInChI=1S/C16H32N2O.C3H8O3S/c1-6-8-11-18(12-9-7-2)13-10-15(5)17-16(19)14(3)4;1-2-3-7(4,5)6/h15H,3,6-13H2,1-2,4-5H3,(H,17,19);2-3H2,1H3,(H,4,5,6)
InChIKeyUEWHDBCZZHCXHI-UHFFFAOYSA-N
MW392.61 g/mol
LogP3.64
Rot. Bonds13

About N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid

N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid (PubChem CID 174880311) has the molecular formula C19H40N2O4S and a molecular weight of 392.61 g/mol. Its IUPAC name is N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid.

Molecular Properties

Compound NameN-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
PubChem CID174880311
Molecular FormulaC19H40N2O4S
Molecular Weight392.61 g/mol
Exact Mass392.27
IUPAC NameN-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(C)CCN(CCCC)CCCC.CCCS(=O)(=O)O
InChIInChI=1S/C16H32N2O.C3H8O3S/c1-6-8-11-18(12-9-7-2)13-10-15(5)17-16(19)14(3)4;1-2-3-7(4,5)6/h15H,3,6-13H2,1-2,4-5H3,(H,17,19);2-3H2,1H3,(H,4,5,6)
InChIKeyUEWHDBCZZHCXHI-UHFFFAOYSA-N
XLogP3.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174106634
2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
N-[4-(methanesulfonamido)butan-2-yl]-2-methylprop-2-enamide
CID 139973186
4-(dibutylamino)butane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 56973048
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556

Frequently Asked Questions

What is the IUPAC name of N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
The IUPAC name of N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid (CID 174880311) is N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid.
What is the SMILES notation for N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
The canonical SMILES for N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid is C=C(C)C(=O)NC(C)CCN(CCCC)CCCC.CCCS(=O)(=O)O.
What is the InChIKey of N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
The InChIKey is UEWHDBCZZHCXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O.C3H8O3S/c1-6-8-11-18(12-9-7-2)13-10-15(5)17-16(19)14(3)4;1-2-3-7(4,5)6/h15H,3,6-13H2,1-2,4-5H3,(H,17,19);2-3H2,1H3,(H,4,5,6).
What are the key properties of N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid has a molecular weight of 392.61 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid is sourced from PubChem (CID 174880311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).