dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate

C11H24N2O4S — CID 87174130

IUPACdimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate
SMILESC=CC(=O)NCCC[NH+](C)C.CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H16N2O.C3H8O3S/c1-4-8(11)9-6-5-7-10(2)3;1-2-3-7(4,5)6/h4H,1,5-7H2,2-3H3,(H,9,11);2-3H2,1H3,(H,4,5,6)
InChIKeyXZODTMKFUIRSME-UHFFFAOYSA-N
MW280.39 g/mol
LogP-1.24
Rot. Bonds7

About dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate

dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate (PubChem CID 87174130) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate.

Molecular Properties

Compound Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate
PubChem CID87174130
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate
SMILESC=CC(=O)NCCC[NH+](C)C.CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H16N2O.C3H8O3S/c1-4-8(11)9-6-5-7-10(2)3;1-2-3-7(4,5)6/h4H,1,5-7H2,2-3H3,(H,9,11);2-3H2,1H3,(H,4,5,6)
InChIKeyXZODTMKFUIRSME-UHFFFAOYSA-N
XLogP-1.24
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate?
The IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate (CID 87174130) is dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate.
What is the SMILES notation for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate?
The canonical SMILES for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate is C=CC(=O)NCCC[NH+](C)C.CCCS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate?
The InChIKey is XZODTMKFUIRSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C3H8O3S/c1-4-8(11)9-6-5-7-10(2)3;1-2-3-7(4,5)6/h4H,1,5-7H2,2-3H3,(H,9,11);2-3H2,1H3,(H,4,5,6).
What are the key properties of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate?
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate has a molecular weight of 280.39 g/mol, XLogP of -1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;propane-1-sulfonate is sourced from PubChem (CID 87174130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).