3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium

C12H25N2O4S+ — CID 87721561

IUPAC3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium
SMILESC=C(C)C(=O)N[N+](C)(CCC)CCCS(=O)(=O)OC
InChIInChI=1S/C12H24N2O4S/c1-6-8-14(4,13-12(15)11(2)3)9-7-10-19(16,17)18-5/h2,6-10H2,1,3-5H3/p+1
InChIKeyAGVGOFPDMAEZPC-UHFFFAOYSA-O
MW293.41 g/mol
LogP0.82
Rot. Bonds9

About 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium

3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium (PubChem CID 87721561) has the molecular formula C12H25N2O4S+ and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium.

Molecular Properties

Compound Name3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium
PubChem CID87721561
Molecular FormulaC12H25N2O4S+
Molecular Weight293.41 g/mol
Exact Mass293.15
IUPAC Name3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium
SMILESC=C(C)C(=O)N[N+](C)(CCC)CCCS(=O)(=O)OC
InChIInChI=1S/C12H24N2O4S/c1-6-8-14(4,13-12(15)11(2)3)9-7-10-19(16,17)18-5/h2,6-10H2,1,3-5H3/p+1
InChIKeyAGVGOFPDMAEZPC-UHFFFAOYSA-O
XLogP0.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[methyl-(2-methylprop-2-enoylamino)-propylazaniumyl]butanoate
CID 172832947
3-[4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butylsulfonyloxysulfonyl]propyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 146236857
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
(2-methylprop-2-enoylamino) 3-hydroxypropane-1-sulfonate
CID 87793895
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
methyl 3-methoxysulfonylpropanoate
CID 11019488
N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate
CID 173048694
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium
CID 140958393
azane;methoxysulfonyl 2-methylprop-2-enoate;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 174782093
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
CID 174689164

Frequently Asked Questions

What is the IUPAC name of 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium?
The IUPAC name of 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium (CID 87721561) is 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium.
What is the SMILES notation for 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium?
The canonical SMILES for 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium is C=C(C)C(=O)N[N+](C)(CCC)CCCS(=O)(=O)OC.
What is the InChIKey of 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium?
The InChIKey is AGVGOFPDMAEZPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O4S/c1-6-8-14(4,13-12(15)11(2)3)9-7-10-19(16,17)18-5/h2,6-10H2,1,3-5H3/p+1.
What are the key properties of 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium?
3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium has a molecular weight of 293.41 g/mol, XLogP of 0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfonylpropyl-methyl-(2-methylprop-2-enoylamino)-propylazanium is sourced from PubChem (CID 87721561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).