1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid

C10H19NO3S — CID 21245392

IUPAC1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid
SMILESC=CCN(CC=C)CC(CC)S(=O)(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-7-11(8-5-2)9-10(6-3)15(12,13)14/h4-5,10H,1-2,6-9H2,3H3,(H,12,13,14)
InChIKeyWQCXCTGDDJSHSS-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.33
Rot. Bonds8

About 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid

1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid (PubChem CID 21245392) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid
PubChem CID21245392
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid
SMILESC=CCN(CC=C)CC(CC)S(=O)(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-7-11(8-5-2)9-10(6-3)15(12,13)14/h4-5,10H,1-2,6-9H2,3H3,(H,12,13,14)
InChIKeyWQCXCTGDDJSHSS-UHFFFAOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N,N-diallyl-N-methylammonio)-propanesulfonate
CID 59435291
Allyldimethyl(3-sulphonatopropyl)ammonium
CID 3022596
Dimethyl-prop-2-enyl-(3-sulfopropyl)azanium
CID 3022597
Prop-2-ene-1-sulfonic acid;tetraethylazanium
CID 19803311
Methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 19843571
Methyl-bis(prop-2-enyl)-(2-sulfoethyl)azanium
CID 21885268
Methyl-bis(prop-2-enyl)-(4-sulfobutyl)azanium
CID 21885270
2-[Methyl(prop-2-enyl)amino]pent-4-ene-1-sulfonic acid
CID 53872229
2-[Bis(prop-2-enyl)amino]ethanesulfonic acid
CID 54039870
N,N-dibutylprop-2-ene-1-sulfonamide
CID 54062631
1-(Dimethylamino)prop-2-ene-1-sulfonic acid
CID 54501720
Dimethyl-octyl-(3-sulfoprop-2-enyl)azanium
CID 54561635

Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid?
The IUPAC name of 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid (CID 21245392) is 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid is C=CCN(CC=C)CC(CC)S(=O)(=O)O.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid?
The InChIKey is WQCXCTGDDJSHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-7-11(8-5-2)9-10(6-3)15(12,13)14/h4-5,10H,1-2,6-9H2,3H3,(H,12,13,14).
What are the key properties of 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid?
1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid has a molecular weight of 233.33 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]butane-2-sulfonic acid is sourced from PubChem (CID 21245392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).