(3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium

C12H26NO5S+ — CID 174715685

IUPAC(3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium
SMILESC=CC(C)OCC(O)C[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C12H25NO5S/c1-5-11(2)18-10-12(14)9-13(3,4)7-6-8-19(15,16)17/h5,11-12,14H,1,6-10H2,2-4H3/p+1
InChIKeyWVNQOXCVHMXCHX-UHFFFAOYSA-O
MW296.41 g/mol
LogP0.29
Rot. Bonds10

About (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium

(3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium (PubChem CID 174715685) has the molecular formula C12H26NO5S+ and a molecular weight of 296.41 g/mol. Its IUPAC name is (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name(3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium
PubChem CID174715685
Molecular FormulaC12H26NO5S+
Molecular Weight296.41 g/mol
Exact Mass296.15
IUPAC Name(3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium
SMILESC=CC(C)OCC(O)C[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C12H25NO5S/c1-5-11(2)18-10-12(14)9-13(3,4)7-6-8-19(15,16)17/h5,11-12,14H,1,6-10H2,2-4H3/p+1
InChIKeyWVNQOXCVHMXCHX-UHFFFAOYSA-O
XLogP0.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

dimethyl-prop-2-enoyl-(3-sulfopropyl)azanium hydroxide
CID 159932098
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
dimethyl-(2-methylpropyl)-(2-sulfoethyl)azanium
CID 140913658
dimethyl-propan-2-yl-(3-sulfopropyl)azanium
CID 163820241
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943

Frequently Asked Questions

What is the IUPAC name of (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium (CID 174715685) is (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium is C=CC(C)OCC(O)C[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is WVNQOXCVHMXCHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25NO5S/c1-5-11(2)18-10-12(14)9-13(3,4)7-6-8-19(15,16)17/h5,11-12,14H,1,6-10H2,2-4H3/p+1.
What are the key properties of (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium?
(3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 296.41 g/mol, XLogP of 0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-3-en-2-yloxy-2-hydroxypropyl)-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 174715685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).