butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium

C11H26NO5S+ — CID 23288507

IUPACbutyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
SMILESCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C11H25NO5S/c1-2-3-5-12(7-9-13,8-10-14)6-4-11-18(15,16)17/h13-14H,2-11H2,1H3/p+1
InChIKeyOXWKGMSKXASULC-UHFFFAOYSA-O
MW284.40 g/mol
LogP-0.13
Rot. Bonds11

About butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium

butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium (PubChem CID 23288507) has the molecular formula C11H26NO5S+ and a molecular weight of 284.40 g/mol. Its IUPAC name is butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namebutyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
PubChem CID23288507
Molecular FormulaC11H26NO5S+
Molecular Weight284.40 g/mol
Exact Mass284.15
IUPAC Namebutyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
SMILESCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C11H25NO5S/c1-2-3-5-12(7-9-13,8-10-14)6-4-11-18(15,16)17/h13-14H,2-11H2,1H3/p+1
InChIKeyOXWKGMSKXASULC-UHFFFAOYSA-O
XLogP-0.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(Bis(2-hydroxyethyl)amino)ethanesulphonic acid
CID 73243
1-Propanesulfonic acid, 3-(bis(2-hydroxyethyl)amino)-2-hydroxy-
CID 100210
Hepbs
CID 9965191
N-(2-Hydroxyethyl)-N,N-Dimethyl-3-Sulfopropan-1-Aminium
CID 3016020
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfo-, inner salt
CID 4985784
2-[2-Hydroxyethyl(methyl)amino]ethanesulfonic acid
CID 13587844
(2-Hydroxyethyl)dimethyl(3-sulfopropyl)ammonium Hydroxide Inner Salt 98.0+%
CID 102269415
Bis-hydroxyethylaminoethane sulfonic acid
CID 21932458
3-[N-Bis(hydroxyethyl)amino]-2-hydroxypropansulfonsaure
CID 22262377
1-[4-(2-Hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid
CID 57487837
3-[Bis(2-hydroxyethyl)amino]propanesulphonic acid
CID 94043
(2-Hydroxyethyl)dimethyl(3-sulphopropyl)ammonium hydroxide
CID 3016019

Frequently Asked Questions

What is the IUPAC name of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The IUPAC name of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium (CID 23288507) is butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The canonical SMILES for butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium is CCCC[N+](CCO)(CCO)CCCS(=O)(=O)O.
What is the InChIKey of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The InChIKey is OXWKGMSKXASULC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25NO5S/c1-2-3-5-12(7-9-13,8-10-14)6-4-11-18(15,16)17/h13-14H,2-11H2,1H3/p+1.
What are the key properties of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium has a molecular weight of 284.40 g/mol, XLogP of -0.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 23288507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).