butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate

C16H37N2O7S+ — CID 23288506

IUPACbutyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate
SMILESCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H25NO5S.C5H11NO2/c1-2-3-5-12(7-9-13,8-10-14)6-4-11-18(15,16)17;1-6(2,3)4-5(7)8/h13-14H,2-11H2,1H3;4H2,1-3H3/p+1
InChIKeyGBNFEKFZWAGNSL-UHFFFAOYSA-O
MW401.55 g/mol
LogP-1.69
Rot. Bonds13

About butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate

butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate (PubChem CID 23288506) has the molecular formula C16H37N2O7S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namebutyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate
PubChem CID23288506
Molecular FormulaC16H37N2O7S+
Molecular Weight401.55 g/mol
Exact Mass401.23
IUPAC Namebutyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate
SMILESCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H25NO5S.C5H11NO2/c1-2-3-5-12(7-9-13,8-10-14)6-4-11-18(15,16)17;1-6(2,3)4-5(7)8/h13-14H,2-11H2,1H3;4H2,1-3H3/p+1
InChIKeyGBNFEKFZWAGNSL-UHFFFAOYSA-O
XLogP-1.69
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
bis(2-hydroxyethyl)-methyl-(3-sulfopropyl)azanium;carboxymethyl(trimethyl)azanium
CID 146597852
(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 87376086
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydrogen sulfate;tetrabutylazanium
CID 520578
butane;2-(trimethylazaniumyl)acetate
CID 129220851
bis(tetrabutylazanium);carbonate
CID 14746847
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium
CID 58250393

Frequently Asked Questions

What is the IUPAC name of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate?
The IUPAC name of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate (CID 23288506) is butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate?
The canonical SMILES for butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate is CCCC[N+](CCO)(CCO)CCCS(=O)(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate?
The InChIKey is GBNFEKFZWAGNSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25NO5S.C5H11NO2/c1-2-3-5-12(7-9-13,8-10-14)6-4-11-18(15,16)17;1-6(2,3)4-5(7)8/h13-14H,2-11H2,1H3;4H2,1-3H3/p+1.
What are the key properties of butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate?
butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate has a molecular weight of 401.55 g/mol, XLogP of -1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 23288506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).