3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate

C14H28N2O4S — CID 134346443

IUPAC3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)NC[N+](CCC)(CCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H28N2O4S/c1-5-8-16(9-6-2,10-7-11-21(18,19)20)12-15-14(17)13(3)4/h3,5-12H2,1-2,4H3,(H-,15,17,18,19,20)
InChIKeyHIGWMNJNSYFKOE-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.21
Rot. Bonds11

About 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate

3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate (PubChem CID 134346443) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
PubChem CID134346443
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)NC[N+](CCC)(CCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C14H28N2O4S/c1-5-8-16(9-6-2,10-7-11-21(18,19)20)12-15-14(17)13(3)4/h3,5-12H2,1-2,4H3,(H-,15,17,18,19,20)
InChIKeyHIGWMNJNSYFKOE-UHFFFAOYSA-N
XLogP1.21
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
CID 134346705
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
CID 134346676
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
CID 59653295
3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide
CID 160517327
decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium
CID 89051576

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate (CID 134346443) is 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate is C=C(C)C(=O)NC[N+](CCC)(CCC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate?
The InChIKey is HIGWMNJNSYFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-5-8-16(9-6-2,10-7-11-21(18,19)20)12-15-14(17)13(3)4/h3,5-12H2,1-2,4H3,(H-,15,17,18,19,20).
What are the key properties of 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate?
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate has a molecular weight of 320.46 g/mol, XLogP of 1.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 134346443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).