4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate

C13H26N2O4S — CID 86662543

IUPAC4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19)
InChIKeyYVECQSLRWYXZTR-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.47
Rot. Bonds10

About 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate

4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate (PubChem CID 86662543) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate
PubChem CID86662543
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19)
InChIKeyYVECQSLRWYXZTR-UHFFFAOYSA-N
XLogP0.47
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate (CID 86662543) is 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate is C=C(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate?
The InChIKey is YVECQSLRWYXZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-12(2)13(16)14-8-7-10-15(3,4)9-5-6-11-20(17,18)19/h1,5-11H2,2-4H3,(H-,14,16,17,18,19).
What are the key properties of 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate?
4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate has a molecular weight of 306.43 g/mol, XLogP of 0.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 86662543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).