2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid

C7H18N2O6S2 — CID 174760174

IUPAC2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid
SMILESNCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C7H18N2O6S2/c8-2-1-3-9(4-6-16(10,11)12)5-7-17(13,14)15/h1-8H2,(H,10,11,12)(H,13,14,15)
InChIKeyPGIFPKCAEFHLBP-UHFFFAOYSA-N
MW290.36 g/mol
LogP-1.59
Rot. Bonds9

About 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid

2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 174760174) has the molecular formula C7H18N2O6S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid
PubChem CID174760174
Molecular FormulaC7H18N2O6S2
Molecular Weight290.36 g/mol
Exact Mass290.06
IUPAC Name2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid
SMILESNCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C7H18N2O6S2/c8-2-1-3-9(4-6-16(10,11)12)5-7-17(13,14)15/h1-8H2,(H,10,11,12)(H,13,14,15)
InChIKeyPGIFPKCAEFHLBP-UHFFFAOYSA-N
XLogP-1.59
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
N,N-bis(3-aminopropyl)-N'-[3-[bis(3-aminopropyl)amino]propyl]-N'-[3-[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]butyl]amino]propyl]butane-1,4-diamine
CID 118403322
methane;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
CID 158129365
N,N,N',N'-tetrakis(3-aminopropyl)decane-1,10-diamine
CID 87383613
4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
CID 22348636
2-[bis(3-aminopropyl)amino]ethanol
CID 19359070
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid
CID 54044912
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid (CID 174760174) is 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid is NCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid?
The InChIKey is PGIFPKCAEFHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O6S2/c8-2-1-3-9(4-6-16(10,11)12)5-7-17(13,14)15/h1-8H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid?
2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 290.36 g/mol, XLogP of -1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 174760174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).