3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride

C13H24ClNO5S — CID 176909660

IUPAC3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
SMILESC=C[N+](C)(CCCOC(=O)C=CC)CCCS(=O)(=O)O.[Cl-]
InChIInChI=1S/C13H23NO5S.ClH/c1-4-8-13(15)19-11-6-9-14(3,5-2)10-7-12-20(16,17)18;/h4-5,8H,2,6-7,9-12H2,1,3H3;1H
InChIKeyCFJQLVLURIOEFR-UHFFFAOYSA-N
MW341.86 g/mol
LogP-1.63
Rot. Bonds10

About 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride

3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride (PubChem CID 176909660) has the molecular formula C13H24ClNO5S and a molecular weight of 341.86 g/mol. Its IUPAC name is 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride.

Molecular Properties

Compound Name3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
PubChem CID176909660
Molecular FormulaC13H24ClNO5S
Molecular Weight341.86 g/mol
Exact Mass341.11
IUPAC Name3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
SMILESC=C[N+](C)(CCCOC(=O)C=CC)CCCS(=O)(=O)O.[Cl-]
InChIInChI=1S/C13H23NO5S.ClH/c1-4-8-13(15)19-11-6-9-14(3,5-2)10-7-12-20(16,17)18;/h4-5,8H,2,6-7,9-12H2,1,3H3;1H
InChIKeyCFJQLVLURIOEFR-UHFFFAOYSA-N
XLogP-1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 5-1.63
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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Related Compounds

sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride?
The IUPAC name of 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride (CID 176909660) is 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride.
What is the SMILES notation for 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride?
The canonical SMILES for 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride is C=C[N+](C)(CCCOC(=O)C=CC)CCCS(=O)(=O)O.[Cl-].
What is the InChIKey of 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride?
The InChIKey is CFJQLVLURIOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S.ClH/c1-4-8-13(15)19-11-6-9-14(3,5-2)10-7-12-20(16,17)18;/h4-5,8H,2,6-7,9-12H2,1,3H3;1H.
What are the key properties of 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride?
3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride has a molecular weight of 341.86 g/mol, XLogP of -1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride is sourced from PubChem (CID 176909660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).