hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate

C10H22N2O5S — CID 91997131

IUPAChydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C10H20N2O.H2O4S/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-5(2,3)4/h1,6-8H2,2-5H3;(H2,1,2,3,4)
InChIKeyDPNODRMISYMYPT-UHFFFAOYSA-N
MW282.36 g/mol
LogP-0.45
Rot. Bonds5

About hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate

hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate (PubChem CID 91997131) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate.

Molecular Properties

Compound Namehydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate
PubChem CID91997131
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Namehydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C10H20N2O.H2O4S/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-5(2,3)4/h1,6-8H2,2-5H3;(H2,1,2,3,4)
InChIKeyDPNODRMISYMYPT-UHFFFAOYSA-N
XLogP-0.45
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate?
The IUPAC name of hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate (CID 91997131) is hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate.
What is the SMILES notation for hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate?
The canonical SMILES for hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate is C=C(C)C(=O)NCCC[N+](C)(C)C.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate?
The InChIKey is DPNODRMISYMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.H2O4S/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-5(2,3)4/h1,6-8H2,2-5H3;(H2,1,2,3,4).
What are the key properties of hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate?
hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate has a molecular weight of 282.36 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;sulfate is sourced from PubChem (CID 91997131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).