(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium

C9H21N2O4S+ — CID 122550419

IUPAC(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCC(N)=O)CCCS(=O)(=O)O
InChIInChI=1S/C9H20N2O4S/c1-11(2,6-3-5-9(10)12)7-4-8-16(13,14)15/h3-8H2,1-2H3,(H2-,10,12,13,14,15)/p+1
InChIKeyBPYFXXSYCWJJDP-UHFFFAOYSA-O
MW253.34 g/mol
LogP-0.39
Rot. Bonds8

About (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium

(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium (PubChem CID 122550419) has the molecular formula C9H21N2O4S+ and a molecular weight of 253.34 g/mol. Its IUPAC name is (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
PubChem CID122550419
Molecular FormulaC9H21N2O4S+
Molecular Weight253.34 g/mol
Exact Mass253.12
IUPAC Name(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCC(N)=O)CCCS(=O)(=O)O
InChIInChI=1S/C9H20N2O4S/c1-11(2,6-3-5-9(10)12)7-4-8-16(13,14)15/h3-8H2,1-2H3,(H2-,10,12,13,14,15)/p+1
InChIKeyBPYFXXSYCWJJDP-UHFFFAOYSA-O
XLogP-0.39
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 5-0.39
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

12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
dimethyl-(3-sulfopropyl)-(3-trimethylsilylpropyl)azanium
CID 160815943
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 162702755
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
3-dihydroxysilyloxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 123400119
butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 88530452
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium (CID 122550419) is (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCC(N)=O)CCCS(=O)(=O)O.
What is the InChIKey of (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is BPYFXXSYCWJJDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2O4S/c1-11(2,6-3-5-9(10)12)7-4-8-16(13,14)15/h3-8H2,1-2H3,(H2-,10,12,13,14,15)/p+1.
What are the key properties of (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 253.34 g/mol, XLogP of -0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 122550419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).