N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid

C12H26N2O4S — CID 174106634

IUPACN-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(CC)N(C)C.CCCS(=O)(=O)O
InChIInChI=1S/C9H18N2O.C3H8O3S/c1-6-8(11(4)5)10-9(12)7(2)3;1-2-3-7(4,5)6/h8H,2,6H2,1,3-5H3,(H,10,12);2-3H2,1H3,(H,4,5,6)
InChIKeyGGAMTMXDSPFQSW-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.26
Rot. Bonds6

About N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid

N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid (PubChem CID 174106634) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid.

Molecular Properties

Compound NameN-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
PubChem CID174106634
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC NameN-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
SMILESC=C(C)C(=O)NC(CC)N(C)C.CCCS(=O)(=O)O
InChIInChI=1S/C9H18N2O.C3H8O3S/c1-6-8(11(4)5)10-9(12)7(2)3;1-2-3-7(4,5)6/h8H,2,6H2,1,3-5H3,(H,10,12);2-3H2,1H3,(H,4,5,6)
InChIKeyGGAMTMXDSPFQSW-UHFFFAOYSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174880311
3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
2-methylprop-2-enamide;propane-1-sulfonic acid
CID 22719384
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907
1,3-bis[1-(dimethylamino)propyl]urea;dihydrochloride
CID 23325980
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 87269994
lithium;propane-1-sulfonic acid;prop-2-enoylazanide
CID 160905808
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
The IUPAC name of N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid (CID 174106634) is N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid.
What is the SMILES notation for N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
The canonical SMILES for N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid is C=C(C)C(=O)NC(CC)N(C)C.CCCS(=O)(=O)O.
What is the InChIKey of N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
The InChIKey is GGAMTMXDSPFQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C3H8O3S/c1-6-8(11(4)5)10-9(12)7(2)3;1-2-3-7(4,5)6/h8H,2,6H2,1,3-5H3,(H,10,12);2-3H2,1H3,(H,4,5,6).
What are the key properties of N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid?
N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid has a molecular weight of 294.42 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid is sourced from PubChem (CID 174106634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).