2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid

C10H25N3O6S2 — CID 140581416

IUPAC2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
SMILESNCCCNCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C10H25N3O6S2/c11-3-1-4-12-5-2-6-13(7-9-20(14,15)16)8-10-21(17,18)19/h12H,1-11H2,(H,14,15,16)(H,17,18,19)
InChIKeyCYUUKOSAFOCEGU-UHFFFAOYSA-N
MW347.46 g/mol
LogP-1.61
Rot. Bonds13

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

2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 140581416) has the molecular formula C10H25N3O6S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
PubChem CID140581416
Molecular FormulaC10H25N3O6S2
Molecular Weight347.46 g/mol
Exact Mass347.12
IUPAC Name2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
SMILESNCCCNCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C10H25N3O6S2/c11-3-1-4-12-5-2-6-13(7-9-20(14,15)16)8-10-21(17,18)19/h12H,1-11H2,(H,14,15,16)(H,17,18,19)
InChIKeyCYUUKOSAFOCEGU-UHFFFAOYSA-N
XLogP-1.61
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-sulfopropyl)ethylenediamine
CID 21708428
4-[2-(3-Aminopropylamino)ethyldisulfanyl]butane-1-sulfinic acid
CID 361204
S-(3-((3-((3-((Hydroxy(dioxido)sulfanyl)thio)propyl)amino)propyl)amino)propyl) hydrogen thiosulfate
CID 283996
3-Aminopropyl-dimethyl-(3-sulfopropyl)azanium
CID 89044486
4-[2-(3-Aminopropylamino)ethyldisulfanyl]butane-1-sulfinic acid;hydrochloride
CID 361203
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
CID 130266445
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
CID 130266609
3-[3-(Fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
CID 140799673
N,N,N',N'-tetramethyl-1,3-propandiyldiammonium-bis(propanesulfonate)
CID 129837566
2,2'-(Trimethylenediimino)diethanethiol bis(hydrogen sulfate)
CID 145453237
Ethanesulfonic acid, 2-[(3-aminopropyl)amino]-
CID 12260032
4-(4-Sulfobutylamino)butane-1-sulfonic acid
CID 18956884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid (CID 140581416) is 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid is NCCCNCCCN(CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
The InChIKey is CYUUKOSAFOCEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N3O6S2/c11-3-1-4-12-5-2-6-13(7-9-20(14,15)16)8-10-21(17,18)19/h12H,1-11H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid?
2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 347.46 g/mol, XLogP of -1.61, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminopropylamino)propyl-(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 140581416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).