3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium

C16H32NO5S+ — CID 134346654

IUPAC3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
SMILESC=CC(=O)OC(C)CC[N+](CCC)(CCC)CCCS(=O)(=O)O
InChIInChI=1S/C16H31NO5S/c1-5-10-17(11-6-2,12-8-14-23(19,20)21)13-9-15(4)22-16(18)7-3/h7,15H,3,5-6,8-14H2,1-2,4H3/p+1
InChIKeySTZSAYRRFUYTIT-UHFFFAOYSA-O
MW350.50 g/mol
LogP2.41
Rot. Bonds13

About 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium

3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium (PubChem CID 134346654) has the molecular formula C16H32NO5S+ and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
PubChem CID134346654
Molecular FormulaC16H32NO5S+
Molecular Weight350.50 g/mol
Exact Mass350.20
IUPAC Name3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
SMILESC=CC(=O)OC(C)CC[N+](CCC)(CCC)CCCS(=O)(=O)O
InChIInChI=1S/C16H31NO5S/c1-5-10-17(11-6-2,12-8-14-23(19,20)21)13-9-15(4)22-16(18)7-3/h7,15H,3,5-6,8-14H2,1-2,4H3/p+1
InChIKeySTZSAYRRFUYTIT-UHFFFAOYSA-O
XLogP2.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.41
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-[4-prop-2-enoyloxypentyl(propyl)amino]propane-1-sulfonic acid
CID 140867414
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
4-prop-2-enoyloxyhexane-1-sulfonic acid
CID 154020231
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
(3S)-3-prop-2-enoyloxyheptane-1-sulfonic acid
CID 166728962
3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
CID 134346480
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
CID 134346676
dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium
CID 134346580
[(5R)-5-carboxy-5-(methylamino)pentyl]-dipropyl-(3-sulfopropyl)azanium
CID 170444847
5-methylhexan-2-yl prop-2-enoate
CID 151222941
4-prop-2-enoyloxynonan-2-yl prop-2-enoate
CID 102116709

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium (CID 134346654) is 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium is C=CC(=O)OC(C)CC[N+](CCC)(CCC)CCCS(=O)(=O)O.
What is the InChIKey of 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium?
The InChIKey is STZSAYRRFUYTIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31NO5S/c1-5-10-17(11-6-2,12-8-14-23(19,20)21)13-9-15(4)22-16(18)7-3/h7,15H,3,5-6,8-14H2,1-2,4H3/p+1.
What are the key properties of 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium?
3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium has a molecular weight of 350.50 g/mol, XLogP of 2.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 134346654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).