dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate

C10H22N2O4S — CID 139988400

IUPACdimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
SMILESC=CC(=O)NCCC[NH+](C)C.CCS(=O)(=O)[O-]
InChIInChI=1S/C8H16N2O.C2H6O3S/c1-4-8(11)9-6-5-7-10(2)3;1-2-6(3,4)5/h4H,1,5-7H2,2-3H3,(H,9,11);2H2,1H3,(H,3,4,5)
InChIKeyBQJZWXWBNFULDQ-UHFFFAOYSA-N
MW266.36 g/mol
LogP-1.63
Rot. Bonds6

About dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate

dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate (PubChem CID 139988400) has the molecular formula C10H22N2O4S and a molecular weight of 266.36 g/mol. Its IUPAC name is dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate.

Molecular Properties

Compound Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
PubChem CID139988400
Molecular FormulaC10H22N2O4S
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Namedimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate
SMILESC=CC(=O)NCCC[NH+](C)C.CCS(=O)(=O)[O-]
InChIInChI=1S/C8H16N2O.C2H6O3S/c1-4-8(11)9-6-5-7-10(2)3;1-2-6(3,4)5/h4H,1,5-7H2,2-3H3,(H,9,11);2H2,1H3,(H,3,4,5)
InChIKeyBQJZWXWBNFULDQ-UHFFFAOYSA-N
XLogP-1.63
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 5-1.63
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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Related Compounds

sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-heptadecylprop-2-enamide
CID 20727742
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium;trifluoromethanesulfonate
CID 141480561
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate?
The IUPAC name of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate (CID 139988400) is dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate.
What is the SMILES notation for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate?
The canonical SMILES for dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate is C=CC(=O)NCCC[NH+](C)C.CCS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate?
The InChIKey is BQJZWXWBNFULDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C2H6O3S/c1-4-8(11)9-6-5-7-10(2)3;1-2-6(3,4)5/h4H,1,5-7H2,2-3H3,(H,9,11);2H2,1H3,(H,3,4,5).
What are the key properties of dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate?
dimethyl-[3-(prop-2-enoylamino)propyl]azanium;ethanesulfonate has a molecular weight of 266.36 g/mol, XLogP of -1.63, 6 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;ethanesulfonate is sourced from PubChem (CID 139988400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).