(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium

C13H31N2O4S+ — CID 87688823

IUPAC(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
SMILESCCCCCNCCC[N+](C)(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C13H30N2O4S/c1-4-5-6-8-14-9-7-10-15(2,3)11-13(16)12-20(17,18)19/h13-14,16H,4-12H2,1-3H3/p+1
InChIKeyJGRJAISETZREPO-UHFFFAOYSA-O
MW311.47 g/mol
LogP0.48
Rot. Bonds12

About (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium (PubChem CID 87688823) has the molecular formula C13H31N2O4S+ and a molecular weight of 311.47 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
PubChem CID87688823
Molecular FormulaC13H31N2O4S+
Molecular Weight311.47 g/mol
Exact Mass311.20
IUPAC Name(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium
SMILESCCCCCNCCC[N+](C)(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C13H30N2O4S/c1-4-5-6-8-14-9-7-10-15(2,3)11-13(16)12-20(17,18)19/h13-14,16H,4-12H2,1-3H3/p+1
InChIKeyJGRJAISETZREPO-UHFFFAOYSA-O
XLogP0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
CID 141224619
3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
CID 102194152
carboxymethyl(trimethyl)azanium;3-hydroxypropyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 173287964
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium (CID 87688823) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium is CCCCCNCCC[N+](C)(C)CC(O)CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium?
The InChIKey is JGRJAISETZREPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H30N2O4S/c1-4-5-6-8-14-9-7-10-15(2,3)11-13(16)12-20(17,18)19/h13-14,16H,4-12H2,1-3H3/p+1.
What are the key properties of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium?
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium has a molecular weight of 311.47 g/mol, XLogP of 0.48, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-(pentylamino)propyl]azanium is sourced from PubChem (CID 87688823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).