bis(aminomethyl)-methyl-(2-sulfoethyl)azanium

C5H16N3O3S+ — CID 89432733

IUPACbis(aminomethyl)-methyl-(2-sulfoethyl)azanium
SMILESC[N+](CN)(CN)CCS(=O)(=O)O
InChIInChI=1S/C5H15N3O3S/c1-8(4-6,5-7)2-3-12(9,10)11/h2-7H2,1H3/p+1
InChIKeyGXCQSRIZOXKQIJ-UHFFFAOYSA-O
MW198.27 g/mol
LogP-1.85
Rot. Bonds5

About bis(aminomethyl)-methyl-(2-sulfoethyl)azanium

bis(aminomethyl)-methyl-(2-sulfoethyl)azanium (PubChem CID 89432733) has the molecular formula C5H16N3O3S+ and a molecular weight of 198.27 g/mol. Its IUPAC name is bis(aminomethyl)-methyl-(2-sulfoethyl)azanium.

Molecular Properties

Compound Namebis(aminomethyl)-methyl-(2-sulfoethyl)azanium
PubChem CID89432733
Molecular FormulaC5H16N3O3S+
Molecular Weight198.27 g/mol
Exact Mass198.09
IUPAC Namebis(aminomethyl)-methyl-(2-sulfoethyl)azanium
SMILESC[N+](CN)(CN)CCS(=O)(=O)O
InChIInChI=1S/C5H15N3O3S/c1-8(4-6,5-7)2-3-12(9,10)11/h2-7H2,1H3/p+1
InChIKeyGXCQSRIZOXKQIJ-UHFFFAOYSA-O
XLogP-1.85
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-aminopropyl)-methyl-(3-sulfopropyl)azanium
CID 53495195
methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
CID 146629606
dimethyl-(2-methylpropyl)-(2-sulfoethyl)azanium
CID 140913658
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
2-aminoethyl-dimethyl-(sulfomethyl)azanium
CID 89432755
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
hydrazine;propane-1-sulfonic acid
CID 159325511
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419

Frequently Asked Questions

What is the IUPAC name of bis(aminomethyl)-methyl-(2-sulfoethyl)azanium?
The IUPAC name of bis(aminomethyl)-methyl-(2-sulfoethyl)azanium (CID 89432733) is bis(aminomethyl)-methyl-(2-sulfoethyl)azanium.
What is the SMILES notation for bis(aminomethyl)-methyl-(2-sulfoethyl)azanium?
The canonical SMILES for bis(aminomethyl)-methyl-(2-sulfoethyl)azanium is C[N+](CN)(CN)CCS(=O)(=O)O.
What is the InChIKey of bis(aminomethyl)-methyl-(2-sulfoethyl)azanium?
The InChIKey is GXCQSRIZOXKQIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H15N3O3S/c1-8(4-6,5-7)2-3-12(9,10)11/h2-7H2,1H3/p+1.
What are the key properties of bis(aminomethyl)-methyl-(2-sulfoethyl)azanium?
bis(aminomethyl)-methyl-(2-sulfoethyl)azanium has a molecular weight of 198.27 g/mol, XLogP of -1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(aminomethyl)-methyl-(2-sulfoethyl)azanium is sourced from PubChem (CID 89432733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).