3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid

C13H31N3O9S3 — CID 172808172

IUPAC3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCNCCNCCCS(=O)(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C13H31N3O9S3/c17-26(18,19)11-1-4-14-6-8-16-9-7-15-5-2-13-28(23,24)25-10-3-12-27(20,21)22/h14-16H,1-13H2,(H,17,18,19)(H,20,21,22)
InChIKeyRUMBFRIZHPXNRV-UHFFFAOYSA-N
MW469.60 g/mol
LogP-1.95
Rot. Bonds19

About 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid

3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid (PubChem CID 172808172) has the molecular formula C13H31N3O9S3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
PubChem CID172808172
Molecular FormulaC13H31N3O9S3
Molecular Weight469.60 g/mol
Exact Mass469.12
IUPAC Name3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCNCCNCCCS(=O)(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C13H31N3O9S3/c17-26(18,19)11-1-4-14-6-8-16-9-7-15-5-2-13-28(23,24)25-10-3-12-27(20,21)22/h14-16H,1-13H2,(H,17,18,19)(H,20,21,22)
InChIKeyRUMBFRIZHPXNRV-UHFFFAOYSA-N
XLogP-1.95
TPSA188.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
3-(2-acetyloxyethylamino)propane-1-sulfonic acid
CID 12643429
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
2,2,2-trifluoroethyl 3-[2-(2-aminoethylamino)ethylamino]propane-1-sulfonate
CID 172503314
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312
3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid
CID 138690579
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
3-formyloxypropane-1-sulfonic acid
CID 87529838

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid (CID 172808172) is 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNCCNCCNCCCS(=O)(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid?
The InChIKey is RUMBFRIZHPXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3O9S3/c17-26(18,19)11-1-4-14-6-8-16-9-7-15-5-2-13-28(23,24)25-10-3-12-27(20,21)22/h14-16H,1-13H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid?
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid has a molecular weight of 469.60 g/mol, XLogP of -1.95, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 172808172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).