trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium

C9H20NO5S+ — CID 175376456

IUPACtrimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
SMILESCCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H19NO5S/c1-5-8(16(12,13)14)9(11)15-7-6-10(2,3)4/h8H,5-7H2,1-4H3/p+1
InChIKeyYZWSXRNSTLIGRP-UHFFFAOYSA-O
MW254.33 g/mol
LogP-0.10
Rot. Bonds6

About trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium

trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium (PubChem CID 175376456) has the molecular formula C9H20NO5S+ and a molecular weight of 254.33 g/mol. Its IUPAC name is trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
PubChem CID175376456
Molecular FormulaC9H20NO5S+
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Nametrimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
SMILESCCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H19NO5S/c1-5-8(16(12,13)14)9(11)15-7-6-10(2,3)4/h8H,5-7H2,1-4H3/p+1
InChIKeyYZWSXRNSTLIGRP-UHFFFAOYSA-O
XLogP-0.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium (CID 175376456) is trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium is CCC(C(=O)OCC[N+](C)(C)C)S(=O)(=O)O.
What is the InChIKey of trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium?
The InChIKey is YZWSXRNSTLIGRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO5S/c1-5-8(16(12,13)14)9(11)15-7-6-10(2,3)4/h8H,5-7H2,1-4H3/p+1.
What are the key properties of trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium?
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium has a molecular weight of 254.33 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium is sourced from PubChem (CID 175376456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).