dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium

C13H27N2O4S+ — CID 86662544

IUPACdimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19)/p+1
InChIKeyYVECQSLRWYXZTR-UHFFFAOYSA-O
MW307.44 g/mol
LogP0.81
Rot. Bonds10

About dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium (PubChem CID 86662544) has the molecular formula C13H27N2O4S+ and a molecular weight of 307.44 g/mol. Its IUPAC name is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium
PubChem CID86662544
Molecular FormulaC13H27N2O4S+
Molecular Weight307.44 g/mol
Exact Mass307.17
IUPAC Namedimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19)/p+1
InChIKeyYVECQSLRWYXZTR-UHFFFAOYSA-O
XLogP0.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-propanaminium, n,n-dimethyl-n-(3-((2-methyl-1-oxo-2-propen-1-yl)amino)propyl)-3-sulfo-, inner salt
CID 78883
3-((3-Acrylamidopropyl)dimethylammonio)propane-1-sulfonate
CID 11173502
4-((3-Methacrylamidopropyl)dimethylammonio)butane-1-sulfonate
CID 86662543
[3-(Methacryloylamino)propyl]dimethyl(3-sulfopropyl)ammonium hydroxide inner salt, 96%
CID 78884
[3-(Methacryloylamino)propyl]dimethyl(3-sulfopropyl) ammonium hydroxide
CID 18615793
N,N-dimethyl(acrylamidopropyl)ammonium propanesulfonate
CID 87174130
2-Methyl-3-((2-methyl-1-oxoallyl)amino)propanesulphonate
CID 3018953
Trimethyl(3-((2-methyl-1-oxoallyl)amino)propyl)ammonium hydrogen sulphate
CID 3038534
Dimethyl-[3-(prop-2-enoylamino)propyl]-(3-sulfopropyl)azanium
CID 11173503
Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-sulfoethyl)azanium
CID 89906866
2-{Dimethyl[4-(2-methylprop-2-enamido)butyl]azaniumyl}ethane-1-sulfonate
CID 138394520
Trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 161493263

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium?
The IUPAC name of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium (CID 86662544) is dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium.
What is the SMILES notation for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium?
The canonical SMILES for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium is C=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium?
The InChIKey is YVECQSLRWYXZTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19)/p+1.
What are the key properties of dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium?
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium has a molecular weight of 307.44 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(4-sulfobutyl)azanium is sourced from PubChem (CID 86662544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).