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

C17H34N2O4S — CID 134346514

IUPAC3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)NC(C)CC[N+](CCC)(CCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C17H34N2O4S/c1-6-10-19(11-7-2,12-8-14-24(21,22)23)13-9-16(5)18-17(20)15(3)4/h16H,3,6-14H2,1-2,4-5H3,(H-,18,20,21,22,23)
InChIKeyYLOWSEMLSWOCGJ-UHFFFAOYSA-N
MW362.54 g/mol
LogP2.03
Rot. Bonds13

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

3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate (PubChem CID 134346514) has the molecular formula C17H34N2O4S and a molecular weight of 362.54 g/mol. Its IUPAC name is 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
PubChem CID134346514
Molecular FormulaC17H34N2O4S
Molecular Weight362.54 g/mol
Exact Mass362.22
IUPAC Name3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
SMILESC=C(C)C(=O)NC(C)CC[N+](CCC)(CCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C17H34N2O4S/c1-6-10-19(11-7-2,12-8-14-24(21,22)23)13-9-16(5)18-17(20)15(3)4/h16H,3,6-14H2,1-2,4-5H3,(H-,18,20,21,22,23)
InChIKeyYLOWSEMLSWOCGJ-UHFFFAOYSA-N
XLogP2.03
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
CID 174689164
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium
CID 140958393
3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
CID 134346705
dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide
CID 157429845
decane-1-sulfonate;2-methylprop-2-enamide;trimethyl(propyl)azanium
CID 89051576
triethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943537
N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174880311

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate (CID 134346514) is 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate is C=C(C)C(=O)NC(C)CC[N+](CCC)(CCC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate?
The InChIKey is YLOWSEMLSWOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4S/c1-6-10-19(11-7-2,12-8-14-24(21,22)23)13-9-16(5)18-17(20)15(3)4/h16H,3,6-14H2,1-2,4-5H3,(H-,18,20,21,22,23).
What are the key properties of 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate?
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate has a molecular weight of 362.54 g/mol, XLogP of 2.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 134346514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).