(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium

C18H34NO4S+ — CID 101286679

IUPAC(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium
SMILESCCC/C=C/[N+](/C=C/CCC)(/C=C/CCC)CC(O)CS(=O)(=O)O
InChIInChI=1S/C18H33NO4S/c1-4-7-10-13-19(14-11-8-5-2,15-12-9-6-3)16-18(20)17-24(21,22)23/h10-15,18,20H,4-9,16-17H2,1-3H3/p+1/b13-10+,14-11+,15-12+
InChIKeyNOGFNYBTKNWEER-DZURWXOBSA-O
MW360.54 g/mol
LogP3.99
Rot. Bonds13

About (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium

(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium (PubChem CID 101286679) has the molecular formula C18H34NO4S+ and a molecular weight of 360.54 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium
PubChem CID101286679
Molecular FormulaC18H34NO4S+
Molecular Weight360.54 g/mol
Exact Mass360.22
IUPAC Name(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium
SMILESCCC/C=C/[N+](/C=C/CCC)(/C=C/CCC)CC(O)CS(=O)(=O)O
InChIInChI=1S/C18H33NO4S/c1-4-7-10-13-19(14-11-8-5-2,15-12-9-6-3)16-18(20)17-24(21,22)23/h10-15,18,20H,4-9,16-17H2,1-3H3/p+1/b13-10+,14-11+,15-12+
InChIKeyNOGFNYBTKNWEER-DZURWXOBSA-O
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
CID 102194152
tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
CID 101285563
tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
CID 101285581
3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
CID 101285587
2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate
CID 177428713
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
CID 87688823
3-[butyl(methyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 163987665
3-(dec-9-enoylamino)propyl-ethyl-(2-hydroxy-3-sulfopropyl)-methylazanium
CID 123614779
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
N,N-diethylethanamine;2,3-dihydroxypropane-1-sulfonic acid
CID 175446284

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium (CID 101286679) is (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium is CCC/C=C/[N+](/C=C/CCC)(/C=C/CCC)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium?
The InChIKey is NOGFNYBTKNWEER-DZURWXOBSA-O. The full InChI is InChI=1S/C18H33NO4S/c1-4-7-10-13-19(14-11-8-5-2,15-12-9-6-3)16-18(20)17-24(21,22)23/h10-15,18,20H,4-9,16-17H2,1-3H3/p+1/b13-10+,14-11+,15-12+.
What are the key properties of (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium?
(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium has a molecular weight of 360.54 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium is sourced from PubChem (CID 101286679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).