5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate

C13H26N2O4S — CID 118143522

IUPAC5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
SMILESC=CC(=O)NCCC[N+](C)(C)CCCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H26N2O4S/c1-4-13(16)14-9-8-11-15(2,3)10-6-5-7-12-20(17,18)19/h4H,1,5-12H2,2-3H3,(H-,14,16,17,18,19)
InChIKeyXIEXMINFVPNNNY-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.47
Rot. Bonds11

About 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate

5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate (PubChem CID 118143522) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate.

Molecular Properties

Compound Name5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
PubChem CID118143522
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
SMILESC=CC(=O)NCCC[N+](C)(C)CCCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H26N2O4S/c1-4-13(16)14-9-8-11-15(2,3)10-6-5-7-12-20(17,18)19/h4H,1,5-12H2,2-3H3,(H-,14,16,17,18,19)
InChIKeyXIEXMINFVPNNNY-UHFFFAOYSA-N
XLogP0.47
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.47
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

3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
2-[3-(but-2-enoylamino)propyl-dimethylazaniumyl]ethanesulfonate
CID 156769630
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate?
The IUPAC name of 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate (CID 118143522) is 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate.
What is the SMILES notation for 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate?
The canonical SMILES for 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate is C=CC(=O)NCCC[N+](C)(C)CCCCCS(=O)(=O)[O-].
What is the InChIKey of 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate?
The InChIKey is XIEXMINFVPNNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-4-13(16)14-9-8-11-15(2,3)10-6-5-7-12-20(17,18)19/h4H,1,5-12H2,2-3H3,(H-,14,16,17,18,19).
What are the key properties of 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate?
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate has a molecular weight of 306.43 g/mol, XLogP of 0.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate is sourced from PubChem (CID 118143522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).