3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate

C15H30N2O4S — CID 118143737

IUPAC3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)NCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H30N2O4S/c1-4-15(18)16-11-8-6-5-7-9-12-17(2,3)13-10-14-22(19,20)21/h4H,1,5-14H2,2-3H3,(H-,16,18,19,20,21)
InChIKeyUENLXYDIJZTMER-UHFFFAOYSA-N
MW334.48 g/mol
LogP1.25
Rot. Bonds13

About 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate (PubChem CID 118143737) has the molecular formula C15H30N2O4S and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
PubChem CID118143737
Molecular FormulaC15H30N2O4S
Molecular Weight334.48 g/mol
Exact Mass334.19
IUPAC Name3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)NCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H30N2O4S/c1-4-15(18)16-11-8-6-5-7-9-12-17(2,3)13-10-14-22(19,20)21/h4H,1,5-14H2,2-3H3,(H-,16,18,19,20,21)
InChIKeyUENLXYDIJZTMER-UHFFFAOYSA-N
XLogP1.25
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate
CID 150280621
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate (CID 118143737) is 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate is C=CC(=O)NCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate?
The InChIKey is UENLXYDIJZTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4S/c1-4-15(18)16-11-8-6-5-7-9-12-17(2,3)13-10-14-22(19,20)21/h4H,1,5-14H2,2-3H3,(H-,16,18,19,20,21).
What are the key properties of 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate has a molecular weight of 334.48 g/mol, XLogP of 1.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 118143737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).